8-(1-(2-(Dimethylamino)ethyl)-1H-pyrazol-4-yl)-9-ethyl-6,6-dimethyl-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile

ID: ALA3746522

Chembl Id: CHEMBL3746522

PubChem CID: 127038972

Max Phase: Preclinical

Molecular Formula: C28H29N5O

Molecular Weight: 451.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1cc2c(cc1-c1cnn(CCN(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O

Standard InChI:  InChI=1S/C28H29N5O/c1-6-18-12-22-23(13-21(18)19-15-30-33(16-19)10-9-32(4)5)28(2,3)27-25(26(22)34)20-8-7-17(14-29)11-24(20)31-27/h7-8,11-13,15-16,31H,6,9-10H2,1-5H3

Standard InChI Key:  XHGQFRKDGWOOTC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3746522

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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: 451.57

Molecular Weight (Monoisotopic): 451.2372

AlogP: 4.90

#Rotatable Bonds: 5

Polar Surface Area: 77.71

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.16

CX Basic pKa: 8.67

CX LogP: 5.06

CX LogD: 3.77

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.47

Np Likeness Score: -0.42

References

1. Hatcher JM, Bahcall M, Choi HG, Gao Y, Sim T, George R, Jänne PA, Gray NS..  (2015)  Discovery of Inhibitors That Overcome the G1202R Anaplastic Lymphoma Kinase Resistance Mutation.,  58  (23): [PMID:26568289] [10.1021/acs.jmedchem.5b01136]

Source

Source(1):

• Scientific Literature