3-(3,4-Dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo-[2,3-b]pyridine

ID: ALA3319468

Chembl Id: CHEMBL3319468

PubChem CID: 118709564

Max Phase: Preclinical

Molecular Formula: C24H24N2O5

Molecular Weight: 420.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2c[nH]c3ncc(-c4cc(OC)c(OC)c(OC)c4)cc23)cc1OC

Standard InChI:  InChI=1S/C24H24N2O5/c1-27-19-7-6-14(9-20(19)28-2)18-13-26-24-17(18)8-16(12-25-24)15-10-21(29-3)23(31-5)22(11-15)30-4/h6-13H,1-5H3,(H,25,26)

Standard InChI Key:  UAMVJTLZDLVONQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3319468

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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: 420.47

Molecular Weight (Monoisotopic): 420.1685

AlogP: 4.94

#Rotatable Bonds: 7

Polar Surface Area: 74.83

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.95

CX LogP: 3.73

CX LogD: 3.73

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.46

Np Likeness Score: -0.10

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