ID: ALA426413

Max Phase: Preclinical

Molecular Formula: C30H40N6O4

Molecular Weight: 548.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CC3CCC2C3)nc1C(=O)O

Standard InChI:  InChI=1S/C30H40N6O4/c1-16(2)11-24(34-30(40)33-22-13-18-9-10-19(22)12-18)28(37)32-23(27-31-17(3)26(35-27)29(38)39)14-20-15-36(4)25-8-6-5-7-21(20)25/h5-8,15-16,18-19,22-24H,9-14H2,1-4H3,(H,31,35)(H,32,37)(H,38,39)(H2,33,34,40)/t18?,19?,22?,23-,24+/m1/s1

Standard InChI Key:  BALHDHSGMQLEOZ-URYGNDJSSA-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: 548.69

Molecular Weight (Monoisotopic): 548.3111

AlogP: 4.21

#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: 2.08

CX LogD: 0.67

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.26

Np Likeness Score: -0.65

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+]

2. 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