N-(5-(3-(2H-tetrazol-5-yl)propylcarbamoyl)-2-(4-o-tolylpiperazin-1-yl)phenyl)-2-cyclopropyloxazole-4-carboxamide

ID: ALA3263691

Chembl Id: CHEMBL3263691

PubChem CID: 71234266

Max Phase: Preclinical

Molecular Formula: C29H33N9O3

Molecular Weight: 555.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccccc1N1CCN(c2ccc(C(=O)NCCCc3nn[nH]n3)cc2NC(=O)c2coc(C3CC3)n2)CC1

Standard InChI:  InChI=1S/C29H33N9O3/c1-19-5-2-3-6-24(19)37-13-15-38(16-14-37)25-11-10-21(27(39)30-12-4-7-26-33-35-36-34-26)17-22(25)31-28(40)23-18-41-29(32-23)20-8-9-20/h2-3,5-6,10-11,17-18,20H,4,7-9,12-16H2,1H3,(H,30,39)(H,31,40)(H,33,34,35,36)

Standard InChI Key:  LJVURTRRJBJBFC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3263691

   2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2H-tetrazol-5-yl)propylcarbamoyl]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: 555.64

Molecular Weight (Monoisotopic): 555.2706

AlogP: 3.32

#Rotatable Bonds: 10

Polar Surface Area: 145.17

Molecular Species: ACID

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.81

CX Basic pKa: 3.48

CX LogP: 4.01

CX LogD: 2.65

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.25

Np Likeness Score: -1.55

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]

2. Abdel-Magid AF..  (2016)  Targeting the Follicle Stimulating Hormone Receptor (FSHR) To Treat Fertility Disorders.,  7  (4): [PMID:27096038] [10.1021/acsmedchemlett.6b00082]

Source

Source(1):

• Scientific Literature