ID: ALA175066

Max Phase: Preclinical

Molecular Formula: C29H33N5O5

Molecular Weight: 531.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)Nc2ccccc2)nc1C(=O)O

Standard InChI:  InChI=1S/C29H33N5O5/c1-17(2)14-22(32-29(38)30-20-10-6-5-7-11-20)26(35)31-23(27-33-25(28(36)37)18(3)39-27)15-19-16-34(4)24-13-9-8-12-21(19)24/h5-13,16-17,22-23H,14-15H2,1-4H3,(H,31,35)(H,36,37)(H2,30,32,38)/t22-,23+/m0/s1

Standard InChI Key:  YMRUHNQVVUOZLT-XZOQPEGZSA-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: 531.61

Molecular Weight (Monoisotopic): 531.2482

AlogP: 4.81

#Rotatable Bonds: 10

Polar Surface Area: 138.49

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.75

CX Basic pKa:

CX LogP: 4.35

CX LogD: 1.07

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.23

Np Likeness Score: -0.79

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