ID: ALA176514

Max Phase: Preclinical

Molecular Formula: C31H35N5O5

Molecular Weight: 557.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCc3ccccc32)nc1C(=O)O

Standard InChI:  InChI=1S/C31H35N5O5/c1-18(2)15-23(33-31(40)36-14-13-20-9-5-7-11-25(20)36)28(37)32-24(29-34-27(30(38)39)19(3)41-29)16-21-17-35(4)26-12-8-6-10-22(21)26/h5-12,17-18,23-24H,13-16H2,1-4H3,(H,32,37)(H,33,40)(H,38,39)/t23-,24+/m0/s1

Standard InChI Key:  FHXIXSZXNFMTLA-BJKOFHAPSA-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: 557.65

Molecular Weight (Monoisotopic): 557.2638

AlogP: 4.76

#Rotatable Bonds: 9

Polar Surface Area: 129.70

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.75

CX Basic pKa:

CX LogP: 4.25

CX LogD: 0.97

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.27

Np Likeness Score: -0.71

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