ID: ALA1083856

Max Phase: Preclinical

Molecular Formula: C38H52N4O3S

Molecular Weight: 644.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCC(N(C)C5CCOCC5)CC4)Cc4ccccc4)CCCC3)sc2c1

Standard InChI:  InChI=1S/C38H52N4O3S/c1-28-12-13-30-27-35(46-34(30)25-28)36(43)40-38(18-6-7-19-38)37(44)39-31(26-29-9-4-3-5-10-29)11-8-20-42-21-14-32(15-22-42)41(2)33-16-23-45-24-17-33/h3-5,9-10,12-13,25,27,31-33H,6-8,11,14-24,26H2,1-2H3,(H,39,44)(H,40,43)/t31-/m0/s1

Standard InChI Key:  LZHIZGLOVRGHRV-HKBQPEDESA-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: 644.93

Molecular Weight (Monoisotopic): 644.3760

AlogP: 6.34

#Rotatable Bonds: 12

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: 10.45

CX LogP: 5.70

CX LogD: 2.60

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.24

Np Likeness Score: -1.04

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