N-Chrysen-2-yl-4-(4-methyl-piperazin-1-yl)-4-oxo-butyramide

ID: ALA100324

Chembl Id: CHEMBL100324

PubChem CID: 9888653

Max Phase: Preclinical

Molecular Formula: C27H27N3O2

Molecular Weight: 425.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(C(=O)CCC(=O)Nc2ccc3c(ccc4c5ccccc5ccc34)c2)CC1

Standard InChI:  InChI=1S/C27H27N3O2/c1-29-14-16-30(17-15-29)27(32)13-12-26(31)28-21-8-11-23-20(18-21)7-10-24-22-5-3-2-4-19(22)6-9-25(23)24/h2-11,18H,12-17H2,1H3,(H,28,31)

Standard InChI Key:  YSCAPUDMBZUFTM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA100324

   N-chrysen-2-yl-4-(4-methylpiperazin-1-yl)-4-oxobutanamide

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: 425.53

Molecular Weight (Monoisotopic): 425.2103

AlogP: 4.64

#Rotatable Bonds: 4

Polar Surface Area: 52.65

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.06

CX LogP: 3.49

CX LogD: 3.33

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.48

Np Likeness Score: -1.07

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