(2-Amino-4-(3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl)(morpholino)-methanone

ID: ALA3319467

Chembl Id: CHEMBL3319467

PubChem CID: 118709563

Max Phase: Preclinical

Molecular Formula: C26H26N4O4

Molecular Weight: 458.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2c[nH]c3ncc(-c4ccc(C(=O)N5CCOCC5)c(N)c4)cc23)cc1OC

Standard InChI:  InChI=1S/C26H26N4O4/c1-32-23-6-4-17(13-24(23)33-2)21-15-29-25-20(21)11-18(14-28-25)16-3-5-19(22(27)12-16)26(31)30-7-9-34-10-8-30/h3-6,11-15H,7-10,27H2,1-2H3,(H,28,29)

Standard InChI Key:  XOTKVBFYCMTEEK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3319467

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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: 458.52

Molecular Weight (Monoisotopic): 458.1954

AlogP: 3.97

#Rotatable Bonds: 5

Polar Surface Area: 102.70

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.08

CX LogP: 3.10

CX LogD: 3.10

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.44

Np Likeness Score: -0.80

References

1. Lee S, Lee H, Kim J, Lee S, Kim SJ, Choi BS, Hong SS, Hong S..  (2014)  Development and biological evaluation of potent and selective c-KIT(D816V) inhibitors.,  57  (15): [PMID:25004409] [10.1021/jm500413g]

Source

Source(1):

• Scientific Literature