Chrysen-2-yl-(4-piperidin-1-yl-butyl)-amine

ID: ALA420831

Chembl Id: CHEMBL420831

PubChem CID: 9886276

Max Phase: Preclinical

Molecular Formula: C27H30N2

Molecular Weight: 382.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc2c(c1)ccc1c3ccc(NCCCCN4CCCCC4)cc3ccc21

Standard InChI:  InChI=1S/C27H30N2/c1-5-17-29(18-6-1)19-7-4-16-28-23-12-15-25-22(20-23)11-14-26-24-9-3-2-8-21(24)10-13-27(25)26/h2-3,8-15,20,28H,1,4-7,16-19H2

Standard InChI Key:  XJRPNECBVICPMA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA420831

   N-(4-piperidin-1-ylbutyl)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: 382.55

Molecular Weight (Monoisotopic): 382.2409

AlogP: 6.82

#Rotatable Bonds: 6

Polar Surface Area: 15.27

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.95

CX LogP: 5.86

CX LogD: 3.36

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.29

Np Likeness Score: -0.84

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