N-(3-Methyl-4-(morpholin-4-yl)phenyl)-N'-(4-(3-methyl-1Hpyrazolo[3,4-b]pyridin-4-yl)phenyl)urea

ID: ALA4072731

Chembl Id: CHEMBL4072731

PubChem CID: 132585195

Max Phase: Preclinical

Molecular Formula: C25H26N6O2

Molecular Weight: 442.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(C)c34)cc2)ccc1N1CCOCC1

Standard InChI:  InChI=1S/C25H26N6O2/c1-16-15-20(7-8-22(16)31-11-13-33-14-12-31)28-25(32)27-19-5-3-18(4-6-19)21-9-10-26-24-23(21)17(2)29-30-24/h3-10,15H,11-14H2,1-2H3,(H,26,29,30)(H2,27,28,32)

Standard InChI Key:  JJRJKCCMGSERLB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4072731

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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: 442.52

Molecular Weight (Monoisotopic): 442.2117

AlogP: 4.72

#Rotatable Bonds: 4

Polar Surface Area: 95.17

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.24

CX Basic pKa: 2.70

CX LogP: 3.77

CX LogD: 3.77

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.42

Np Likeness Score: -1.62

References

1. Lu Y, Mao F, Li X, Zheng X, Wang M, Xu Q, Zhu J, Li J..  (2017)  Discovery of Potent, Selective Stem Cell Factor Receptor/Platelet Derived Growth Factor Receptor Alpha (c-KIT/PDGFRα) Dual Inhibitor for the Treatment of Imatinib-Resistant Gastrointestinal Stromal Tumors (GISTs).,  60  (12): [PMID:28541695] [10.1021/acs.jmedchem.7b00468]

Source

Source(1):

• Scientific Literature