ID: ALA368360

Max Phase: Preclinical

Molecular Formula: C32H37N5O5

Molecular Weight: 571.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCCc3ccccc32)nc1C(=O)O

Standard InChI:  InChI=1S/C32H37N5O5/c1-19(2)16-24(34-32(41)37-15-9-11-21-10-5-7-13-26(21)37)29(38)33-25(30-35-28(31(39)40)20(3)42-30)17-22-18-36(4)27-14-8-6-12-23(22)27/h5-8,10,12-14,18-19,24-25H,9,11,15-17H2,1-4H3,(H,33,38)(H,34,41)(H,39,40)/t24-,25+/m0/s1

Standard InChI Key:  XKICGEVCBUOTCT-LOSJGSFVSA-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: 571.68

Molecular Weight (Monoisotopic): 571.2795

AlogP: 5.15

#Rotatable Bonds: 9

Polar Surface Area: 129.70

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.75

CX Basic pKa:

CX LogP: 4.70

CX LogD: 1.41

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.25

Np Likeness Score: -0.75

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