ID: ALA474735

Max Phase: Preclinical

Molecular Formula: C22H33Cl2N3O4S

Molecular Weight: 506.50

Molecule Type: Small molecule

Representations

Synonyms (1): Asamet
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCOC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(C)=O

Standard InChI:  InChI=1S/C22H33Cl2N3O4S/c1-4-31-22(30)19(9-14-32-3)26-21(29)20(25-16(2)28)15-17-5-7-18(8-6-17)27(12-10-23)13-11-24/h5-8,19-20H,4,9-15H2,1-3H3,(H,25,28)(H,26,29)/t19-,20-/m0/s1

Standard InChI Key:  IFJBPERYMVGYFG-PMACEKPBSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 506.50

Molecular Weight (Monoisotopic): 505.1569

AlogP: 2.82

#Rotatable Bonds: 15

Polar Surface Area: 87.74

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.18

CX Basic pKa: 1.72

CX LogP: 2.95

CX LogD: 2.95

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.28

Np Likeness Score: -0.66

References

1. Santana L, González-Díaz H, Quezada E, Uriarte E, Yáñez M, Viña D, Orallo F..  (2008)  Quantitative structure-activity relationship and complex network approach to monoamine oxidase A and B inhibitors.,  51  (21): [PMID:18834112] [10.1021/jm800656v]

Source

Source(1):

• Scientific Literature