N-Chrysen-6-yl-4-oxo-4-piperidin-1-yl-butyramide

ID: ALA100110

Chembl Id: CHEMBL100110

PubChem CID: 44329317

Max Phase: Preclinical

Molecular Formula: C27H26N2O2

Molecular Weight: 410.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCC(=O)N1CCCCC1)Nc1cc2c3ccccc3ccc2c2ccccc12

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

Standard InChI Key:  IZDHTXCAZOMAKV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA100110

   N-chrysen-6-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: 13.31

CX Basic pKa: ┄

CX LogP: 4.50

CX LogD: 4.50

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.43

Np Likeness Score: -0.91

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]

2. Banik BK, Becker FF..  (2010)  Novel 6,12-disubstituted chrysene as potent anticancer agent: synthesis, in vitro and in vivo study.,  45  (10): [PMID:20702007] [10.1016/j.ejmech.2010.07.033]

Source

Source(1):

• Scientific Literature