ID: ALA3263688

Max Phase: Preclinical

Molecular Formula: C33H36N6O3

Molecular Weight: 564.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccccc1N1CCN(c2ccc(C(=O)NCCCc3ccncc3)cc2NC(=O)c2coc(C3CC3)n2)CC1

Standard InChI:  InChI=1S/C33H36N6O3/c1-23-5-2-3-7-29(23)38-17-19-39(20-18-38)30-11-10-26(31(40)35-14-4-6-24-12-15-34-16-13-24)21-27(30)36-32(41)28-22-42-33(37-28)25-8-9-25/h2-3,5,7,10-13,15-16,21-22,25H,4,6,8-9,14,17-20H2,1H3,(H,35,40)(H,36,41)

Standard InChI Key:  HAIXILRCGSWPAO-UHFFFAOYSA-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: 564.69

Molecular Weight (Monoisotopic): 564.2849

AlogP: 5.20

#Rotatable Bonds: 10

Polar Surface Area: 103.60

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.09

CX Basic pKa: 5.05

CX LogP: 4.97

CX LogD: 4.97

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.26

Np Likeness Score: -1.29

References

1. Yu HN, Richardson TE, Nataraja S, Fischer DJ, Sriraman V, Jiang X, Bharathi P, Foglesong RJ, Haxell TF, Heasley BH, Jenks M, Li J, Dugas MS, Collis R, Tian H, Palmer S, Goutopoulos A..  (2014)  Discovery of substituted benzamides as follicle stimulating hormone receptor allosteric modulators.,  24  (9): [PMID:24685543] [10.1016/j.bmcl.2014.03.018]

Source

Source(1):

• Scientific Literature