N-(5-(3-(3-allylureido)propylcarbamoyl)-2-(4-o-tolylpiperazin-1-yl)phenyl)furan-2-carboxamide

ID: ALA3808949

PubChem CID: 71488103

Max Phase: Preclinical

Molecular Formula: C30H36N6O4

Molecular Weight: 544.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCNC(=O)NCCCNC(=O)c1ccc(N2CCN(c3ccccc3C)CC2)c(NC(=O)c2ccco2)c1

Standard InChI:  InChI=1S/C30H36N6O4/c1-3-13-32-30(39)33-15-7-14-31-28(37)23-11-12-26(24(21-23)34-29(38)27-10-6-20-40-27)36-18-16-35(17-19-36)25-9-5-4-8-22(25)2/h3-6,8-12,20-21H,1,7,13-19H2,2H3,(H,31,37)(H,34,38)(H2,32,33,39)

Standard InChI Key:  DIBJMGVLDGKHAX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3808949

   N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(prop-2-enylcarbamoylamino)propylcarbamoyl]phenyl]furan-2-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: 544.66

Molecular Weight (Monoisotopic): 544.2798

AlogP: 3.77

#Rotatable Bonds: 11

Polar Surface Area: 118.95

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.50

CX Basic pKa: 3.48

CX LogP: 3.26

CX LogD: 3.26

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.22

Np Likeness Score: -1.66

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