ID: ALA367208

Max Phase: Preclinical

Molecular Formula: C29H34N6O4

Molecular Weight: 530.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)Nc2ccccc2)nc1C(=O)O

Standard InChI:  InChI=1S/C29H34N6O4/c1-17(2)14-23(33-29(39)31-20-10-6-5-7-11-20)27(36)32-22(26-30-18(3)25(34-26)28(37)38)15-19-16-35(4)24-13-9-8-12-21(19)24/h5-13,16-17,22-23H,14-15H2,1-4H3,(H,30,34)(H,32,36)(H,37,38)(H2,31,33,39)/t22-,23+/m1/s1

Standard InChI Key:  AZRZDILDBHZBRH-PKTZIBPZSA-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: 530.63

Molecular Weight (Monoisotopic): 530.2642

AlogP: 4.54

#Rotatable Bonds: 10

Polar Surface Area: 141.14

Molecular Species: ACID

HBA: 5

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 1.24

CX Basic pKa: 5.77

CX LogP: 2.55

CX LogD: 1.15

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.20

Np Likeness Score: -0.89

References

1. von Geldern TW, Kester JA, Bal R, Wu-Wong JR, Chiou W, Dixon DB, Opgenorth TJ..  (1996)  Azole endothelin antagonists. 2. Structure-activity studies.,  39  (4): [PMID:8632420] [10.1021/jm950592+]

Source

Source(1):

• Scientific Literature