Chrysen-2-yl-[4-(4-methyl-piperazin-1-yl)-butyl]-amine

ID: ALA97815

Chembl Id: CHEMBL97815

PubChem CID: 9887080

Max Phase: Preclinical

Molecular Formula: C27H31N3

Molecular Weight: 397.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(CCCCNc2ccc3c(ccc4c5ccccc5ccc34)c2)CC1

Standard InChI:  InChI=1S/C27H31N3/c1-29-16-18-30(19-17-29)15-5-4-14-28-23-10-13-25-22(20-23)9-12-26-24-7-3-2-6-21(24)8-11-27(25)26/h2-3,6-13,20,28H,4-5,14-19H2,1H3

Standard InChI Key:  MRBGHYMCSVFXTI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA97815

   N-[4-(4-methylpiperazin-1-yl)butyl]chrysen-2-amine

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: 397.57

Molecular Weight (Monoisotopic): 397.2518

AlogP: 5.59

#Rotatable Bonds: 6

Polar Surface Area: 18.51

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.57

CX LogP: 4.86

CX LogD: 3.66

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.34

Np Likeness Score: -0.90

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