ID: ALA5276995

Max Phase: Preclinical

Molecular Formula: C34H50N8O3

Molecular Weight: 618.83

Representations

Canonical SMILES:  CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)N[C@H]4CC[C@@H](N5CCN(CC6CC6)CC5)CC4)cc3OC)nc2N1C(C)C

Standard InChI:  InChI=1S/C34H50N8O3/c1-6-28-33(44)39(4)29-20-35-34(38-31(29)42(28)22(2)3)37-27-14-9-24(19-30(27)45-5)32(43)36-25-10-12-26(13-11-25)41-17-15-40(16-18-41)21-23-7-8-23/h9,14,19-20,22-23,25-26,28H,6-8,10-13,15-18,21H2,1-5H3,(H,36,43)(H,35,37,38)/t25-,26+,28-/m1/s1

Standard InChI Key:  SXNJFOWDRLKDSF-FULLSBAXSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 618.83

Molecular Weight (Monoisotopic): 618.4006

AlogP: 4.27

#Rotatable Bonds: 10

Polar Surface Area: 106.17

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.25

CX Basic pKa: 8.70

CX LogP: 4.20

CX LogD: 2.89

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.40

Np Likeness Score: -1.26

References

1. Carlino L, Rastelli G..  (2016)  Dual Kinase-Bromodomain Inhibitors in Anticancer Drug Discovery: A Structural and Pharmacological Perspective.,  59  (20): [PMID:27559828] [10.1021/acs.jmedchem.6b00438]

Source

Source(1):

• Scientific Literature