2-cyclopropyl-N-(5-((3-(2-oxopyrrolidin-1-yl)propylamino)methyl)-2-(4-o-tolylpiperazin-1-yl)phenyl)oxazole-4-carboxamide

ID: ALA3263693

PubChem CID: 90676910

Max Phase: Preclinical

Molecular Formula: C32H40N6O3

Molecular Weight: 556.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccccc1N1CCN(c2ccc(CNCCCN3CCCC3=O)cc2NC(=O)c2coc(C3CC3)n2)CC1

Standard InChI:  InChI=1S/C32H40N6O3/c1-23-6-2-3-7-28(23)36-16-18-37(19-17-36)29-12-9-24(21-33-13-5-15-38-14-4-8-30(38)39)20-26(29)34-31(40)27-22-41-32(35-27)25-10-11-25/h2-3,6-7,9,12,20,22,25,33H,4-5,8,10-11,13-19,21H2,1H3,(H,34,40)

Standard InChI Key:  HOFKLQRGJIWREF-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3263693

   2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenyl]-1,3-oxazole-4-carboxamide

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

Calculated Properties

Molecular Weight: 556.71

Molecular Weight (Monoisotopic): 556.3162

AlogP: 4.54

#Rotatable Bonds: 11

Polar Surface Area: 93.95

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.48

CX Basic pKa: 9.05

CX LogP: 3.75

CX LogD: 2.10

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.34

Np Likeness Score: -1.31

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