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340,000+ 연구 제품 · Triple ISO certified · COA & SDS 모든 제품에 대한 사용 가능 · 주식 상품에 대한 같은 날 배송

홈
Compounds
ALA5316213

MRT67307 HCl

ID: ALA5316213

Max Phase: Preclinical

Molecular Formula: C26H38Cl2N6O2

Molecular Weight: 464.61

This compound is not in our inventory system

Associated Items:

Bioactivity Summary Target Summary Assay Summary

이름과 식별자

Canonical SMILES: Cl.Cl.O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1)C1CCC1

Standard InChI: InChI=1S/C26H36N6O2.2ClH/c33-25(21-5-2-6-21)28-11-3-10-27-24-23(20-8-9-20)17-29-26(31-24)30-22-7-1-4-19(16-22)18-32-12-14-34-15-13-32;;/h1,4,7,16-17,20-21H,2-3,5-6,8-15,18H2,(H,28,33)(H2,27,29,30,31);2*1H

Standard InChI Key: ZIKXPHATVRPOQG-UHFFFAOYSA-N

Molfile:

     RDKit          2D

 36 38  0  0  0  0  0  0  0  0999 V2000
    4.9564   -1.5540    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -1.6521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403   -2.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375   -2.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216   -3.3022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7086   -2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -0.8267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -1.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403   -2.0672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1375   -2.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216   -3.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086   -2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114   -2.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   -4.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518   -3.3059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5675   -2.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2817   -3.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9975   -2.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -3.3108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4275   -2.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1417   -3.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4286   -2.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9148   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1255   -3.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3279   -4.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279   -4.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0029   -4.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9400   -0.7852    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 14  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 18 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 29  1  0
 34 22  1  0
 35 34  1  0
 22 35  1  0
M  END

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type:	Topical: No	First In Class: No	Black Box: No
Chirality: No	재고상태: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	참고 문헌

작용 메커니즘

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	참고 문헌

Calculated Properties

Molecular Weight: 464.61	Molecular Weight (Monoisotopic): 464.2900	AlogP: 3.65	#Rotatable Bonds: 11
Polar Surface Area: 91.41	Molecular Species: NEUTRAL	HBA: 7	HBD: 3
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 13.87	CX Basic pKa: 6.80	CX LogP: 3.05	CX LogD: 2.95
Aromatic Rings: 2	Heavy Atoms: 34	QED Weighted: 0.44	Np Likeness Score: -1.64

참고 문헌

1. Gilda Padalino, Avril Coghlan, Giampaolo Pagliuca, Josephine F. Thomas, Matthew Berriman, Karl F. Hoffmann. (2023) Using ChEMBL to complement schistosome drug discovery, [10.6019/CHEMBL5096127]

Source

Source(1):

Cardiff Schistosomiasis Dataset 2023

🔙[Back to Compounds]

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MRT67307 HCl

이름과 식별자

관련 대상(비인간)

Molecule Features

Drug Indications

작용 메커니즘

Calculated Properties

참고 문헌

Source