5-(3-(3,4-Dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-methoxyaniline

ID: ALA3319470

Chembl Id: CHEMBL3319470

PubChem CID: 118709566

Max Phase: Preclinical

Molecular Formula: C22H21N3O3

Molecular Weight: 375.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cnc3[nH]cc(-c4ccc(OC)c(OC)c4)c3c2)cc1N

Standard InChI:  InChI=1S/C22H21N3O3/c1-26-19-6-4-13(9-18(19)23)15-8-16-17(12-25-22(16)24-11-15)14-5-7-20(27-2)21(10-14)28-3/h4-12H,23H2,1-3H3,(H,24,25)

Standard InChI Key:  MHEGEHOQTHDPJD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3319470

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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: 375.43

Molecular Weight (Monoisotopic): 375.1583

AlogP: 4.50

#Rotatable Bonds: 5

Polar Surface Area: 82.39

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.11

CX LogP: 3.21

CX LogD: 3.21

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.50

Np Likeness Score: -0.24

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