2-cyclopropyl-N-(5-((1S,3S)-3-hydroxycyclohexylcarbamoyl)-2-(4-o-tolylpiperazin-1-yl)phenyl)oxazole-4-carboxamide

ID: ALA3809644

PubChem CID: 71234519

Max Phase: Preclinical

Molecular Formula: C31H37N5O4

Molecular Weight: 543.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccccc1N1CCN(c2ccc(C(=O)N[C@H]3CCC[C@H](O)C3)cc2NC(=O)c2coc(C3CC3)n2)CC1

Standard InChI:  InChI=1S/C31H37N5O4/c1-20-5-2-3-8-27(20)35-13-15-36(16-14-35)28-12-11-22(29(38)32-23-6-4-7-24(37)18-23)17-25(28)33-30(39)26-19-40-31(34-26)21-9-10-21/h2-3,5,8,11-12,17,19,21,23-24,37H,4,6-7,9-10,13-16,18H2,1H3,(H,32,38)(H,33,39)/t23-,24-/m0/s1

Standard InChI Key:  ROUHJDSXZMCIMV-ZEQRLZLVSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3809644

   2-cyclopropyl-N-[5-[[(1S,3S)-3-hydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]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: 543.67

Molecular Weight (Monoisotopic): 543.2846

AlogP: 4.47

#Rotatable Bonds: 7

Polar Surface Area: 110.94

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.08

CX Basic pKa: 3.48

CX LogP: 4.07

CX LogD: 4.07

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.40

Np Likeness Score: -0.99

References

1. 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