ID: ALA474734

Max Phase: Preclinical

Molecular Formula: C22H33Cl2N3O4

Molecular Weight: 474.43

Molecule Type: Small molecule

Representations

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

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

Standard InChI:  InChI=1S/C22H33Cl2N3O4/c1-5-31-22(30)20(15(2)3)26-21(29)19(25-16(4)28)14-17-6-8-18(9-7-17)27(12-10-23)13-11-24/h6-9,15,19-20H,5,10-14H2,1-4H3,(H,25,28)(H,26,29)/t19-,20-/m0/s1

Standard InChI Key:  LGLLXTFYYXSARU-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: 474.43

Molecular Weight (Monoisotopic): 473.1848

AlogP: 2.72

#Rotatable Bonds: 13

Polar Surface Area: 87.74

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.19

CX Basic pKa: 1.72

CX LogP: 3.19

CX LogD: 3.19

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.34

Np Likeness Score: -0.46

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