ID: ALA28222

Max Phase: Preclinical

Molecular Formula: C32H50N4

Molecular Weight: 490.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)N(CCNCc1c2ccccc2c(CNCCN(C(C)C)C(C)C)c2ccccc12)C(C)C

Standard InChI:  InChI=1S/C32H50N4/c1-23(2)35(24(3)4)19-17-33-21-31-27-13-9-11-15-29(27)32(30-16-12-10-14-28(30)31)22-34-18-20-36(25(5)6)26(7)8/h9-16,23-26,33-34H,17-22H2,1-8H3

Standard InChI Key:  WUXBPYDKOIOJKH-UHFFFAOYSA-N

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

Properties

Molecular Weight: 490.78

Molecular Weight (Monoisotopic): 490.4035

AlogP: 6.41

#Rotatable Bonds: 14

Polar Surface Area: 30.54

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.13

CX LogP: 6.20

CX LogD: 1.44

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.20

Np Likeness Score: -0.50

References

1. Wunz TP, Dorr RT, Alberts DS, Tunget CL, Einspahr J, Milton S, Remers WA..  (1987)  New antitumor agents containing the anthracene nucleus.,  30  (8): [PMID:2441053] [10.1021/jm00391a009]

2. Wunz TP, Craven MT, Karol MD, Hill GC, Remers WA..  (1990)  DNA binding by antitumor anthracene derivatives.,  33  (6): [PMID:2342051] [10.1021/jm00168a005]

Source

Source(1):

• Scientific Literature