N-Chrysen-2-yl-4-oxo-4-piperidin-1-yl-butyramide

ID: ALA317957

Chembl Id: CHEMBL317957

PubChem CID: 9953383

Max Phase: Preclinical

Molecular Formula: C27H26N2O2

Molecular Weight: 410.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCC(=O)N1CCCCC1)Nc1ccc2c(ccc3c4ccccc4ccc23)c1

Standard InChI:  InChI=1S/C27H26N2O2/c30-26(14-15-27(31)29-16-4-1-5-17-29)28-21-10-13-23-20(18-21)9-12-24-22-7-3-2-6-19(22)8-11-25(23)24/h2-3,6-13,18H,1,4-5,14-17H2,(H,28,30)

Standard InChI Key:  BMAQRBJYEJKXEW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA317957

   N-chrysen-2-yl-4-oxo-4-piperidin-1-ylbutanamide

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: 410.52

Molecular Weight (Monoisotopic): 410.1994

AlogP: 5.88

#Rotatable Bonds: 4

Polar Surface Area: 49.41

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.50

CX LogD: 4.50

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.43

Np Likeness Score: -1.01

References

1. Becker FF, Banik BK..  (1998)  Polycyclic aromatic compounds as anticancer agents: synthesis and biological evaluation of some chrysene derivatives.,  8  (20): [PMID:9873640] [10.1016/s0960-894x(98)00520-4]

Source

Source(1):

• Scientific Literature