ID: ALA2312593

Max Phase: Preclinical

Molecular Formula: C36H42N4O2

Molecular Weight: 562.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nccc2c3ccc(OC(C)C)cc3n(CCCCCCn3c4cc(OC(C)C)ccc4c4ccnc(C)c43)c12

Standard InChI:  InChI=1S/C36H42N4O2/c1-23(2)41-27-11-13-29-31-15-17-37-25(5)35(31)39(33(29)21-27)19-9-7-8-10-20-40-34-22-28(42-24(3)4)12-14-30(34)32-16-18-38-26(6)36(32)40/h11-18,21-24H,7-10,19-20H2,1-6H3

Standard InChI Key:  JUDIQOBYRMCKQX-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: 562.76

Molecular Weight (Monoisotopic): 562.3308

AlogP: 9.14

#Rotatable Bonds: 11

Polar Surface Area: 54.10

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 6.34

CX LogP: 6.98

CX LogD: 6.95

Aromatic Rings: 6

Heavy Atoms: 42

QED Weighted: 0.15

Np Likeness Score: -0.24

References

1. Shi B, Cao R, Fan W, Guo L, Ma Q, Chen X, Zhang G, Qiu L, Song H..  (2013)  Design, synthesis and in vitro and in vivo antitumor activities of novel bivalent β-carbolines.,  60  [PMID:23279863] [10.1016/j.ejmech.2012.11.033]

Source

Source(1):

• Scientific Literature