ID: ALA368286

Max Phase: Preclinical

Molecular Formula: C30H42N6O4

Molecular Weight: 550.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CCCC(C)C2)nc1C(=O)O

Standard InChI:  InChI=1S/C30H42N6O4/c1-17(2)13-24(34-30(40)32-21-10-8-9-18(3)14-21)28(37)33-23(27-31-19(4)26(35-27)29(38)39)15-20-16-36(5)25-12-7-6-11-22(20)25/h6-7,11-12,16-18,21,23-24H,8-10,13-15H2,1-5H3,(H,31,35)(H,33,37)(H,38,39)(H2,32,34,40)/t18?,21?,23-,24+/m1/s1

Standard InChI Key:  YODBGBBLOOMVGQ-VJZJYSEDSA-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: 550.70

Molecular Weight (Monoisotopic): 550.3268

AlogP: 4.60

#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: 2.62

CX LogD: 1.22

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.25

Np Likeness Score: -0.67

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