ID: ALA1083854

Max Phase: Preclinical

Molecular Formula: C36H48N4O3S

Molecular Weight: 616.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCC(N5CCOCC5)CC4)Cc4ccccc4)CCCC3)sc2c1

Standard InChI:  InChI=1S/C36H48N4O3S/c1-27-11-12-29-26-33(44-32(29)24-27)34(41)38-36(15-5-6-16-36)35(42)37-30(25-28-8-3-2-4-9-28)10-7-17-39-18-13-31(14-19-39)40-20-22-43-23-21-40/h2-4,8-9,11-12,24,26,30-31H,5-7,10,13-23,25H2,1H3,(H,37,42)(H,38,41)/t30-/m0/s1

Standard InChI Key:  XEZUDLPFBHZQCR-PMERELPUSA-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: 616.87

Molecular Weight (Monoisotopic): 616.3447

AlogP: 5.56

#Rotatable Bonds: 11

Polar Surface Area: 73.91

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.15

CX LogP: 5.52

CX LogD: 3.76

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.30

Np Likeness Score: -1.14

References

1. Fattori D, Porcelloni M, D'Andrea P, Catalioto RM, Ettorre A, Giuliani S, Marastoni E, Mauro S, Meini S, Rossi C, Altamura M, Maggi CA..  (2010)  Structure-activity relationships of 6-methyl-benzo[b]thiophene-2-carboxylic acid (1-[(S)-1-benzyl-4-[4-(tetrahydropyran-4-ylmethyl)piperazin-1-yl]butylcarbamoyl]cyclopentyl)amide, potent antagonist of the neurokinin-2 receptor.,  53  (10): [PMID:20408549] [10.1021/jm100176s]

Source

Source(1):

• Scientific Literature