ID: ALA368461

Max Phase: Preclinical

Molecular Formula: C29H32FN5O5

Molecular Weight: 549.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)Nc2ccccc2F)nc1C(=O)O

Standard InChI:  InChI=1S/C29H32FN5O5/c1-16(2)13-22(33-29(39)32-21-11-7-6-10-20(21)30)26(36)31-23(27-34-25(28(37)38)17(3)40-27)14-18-15-35(4)24-12-8-5-9-19(18)24/h5-12,15-16,22-23H,13-14H2,1-4H3,(H,31,36)(H,37,38)(H2,32,33,39)/t22-,23+/m0/s1

Standard InChI Key:  BWSWTVFTHVTXER-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: 549.60

Molecular Weight (Monoisotopic): 549.2387

AlogP: 4.95

#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: 4.49

CX LogD: 1.21

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.22

Np Likeness Score: -1.01

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