4-(3-(4-(N-methylacetamido)phenyl)pentan-3-yl)phenyl azocane-1-carboxylate

ID: ALA427881

PubChem CID: 44441809

Max Phase: Preclinical

Molecular Formula: C28H38N2O3

Molecular Weight: 450.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(CC)(c1ccc(OC(=O)N2CCCCCCC2)cc1)c1ccc(N(C)C(C)=O)cc1

Standard InChI:  InChI=1S/C28H38N2O3/c1-5-28(6-2,23-12-16-25(17-13-23)29(4)22(3)31)24-14-18-26(19-15-24)33-27(32)30-20-10-8-7-9-11-21-30/h12-19H,5-11,20-21H2,1-4H3

Standard InChI Key:  BHHTXNSLCXJWDG-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA427881

   [4-[3-[4-[Acetyl(methyl)amino]phenyl]pentan-3-yl]phenyl] azocane-1-carboxylate

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: 450.62

Molecular Weight (Monoisotopic): 450.2882

AlogP: 6.54

#Rotatable Bonds: 6

Polar Surface Area: 49.85

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.10

CX LogD: 6.10

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.50

Np Likeness Score: -0.86

References

1. Hosoda S, Hashimoto Y..  (2007)  3,3-diphenylpentane skeleton as a steroid skeleton substitute: novel inhibitors of human 5alpha-reductase 1.,  17  (19): [PMID:17686629] [10.1016/j.bmcl.2007.07.039]

Source

Source(1):

• Scientific Literature