N-(3-((4-Amino-1-(1-methylpiperidin-4-yl)-1H-pyrazolo-[3,4-d]pyrimidin-3-yl)ethynyl)-4-methylphenyl)-3-(trifluoromethyl)-benzamide

ID: ALA4787515

Chembl Id: CHEMBL4787515

PubChem CID: 122419381

Max Phase: Preclinical

Molecular Formula: C28H26F3N7O

Molecular Weight: 533.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C#Cc1nn(C2CCN(C)CC2)c2ncnc(N)c12

Standard InChI:  InChI=1S/C28H26F3N7O/c1-17-6-8-21(35-27(39)19-4-3-5-20(14-19)28(29,30)31)15-18(17)7-9-23-24-25(32)33-16-34-26(24)38(36-23)22-10-12-37(2)13-11-22/h3-6,8,14-16,22H,10-13H2,1-2H3,(H,35,39)(H2,32,33,34)

Standard InChI Key:  LQSGDXCDNZWTJN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4787515

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 533.56

Molecular Weight (Monoisotopic): 533.2151

AlogP: 4.65

#Rotatable Bonds: 3

Polar Surface Area: 101.96

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.95

CX LogP: 4.65

CX LogD: 3.08

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.37

Np Likeness Score: -1.43

References

1. Zhang CH,Chen K,Jiao Y,Li LL,Li YP,Zhang RJ,Zheng MW,Zhong L,Huang SZ,Song CL,Lin WT,Yang J,Xiang R,Peng B,Han JH,Lu GW,Wei YQ,Yang SY.  (2016)  From Lead to Drug Candidate: Optimization of 3-(Phenylethynyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine Derivatives as Agents for the Treatment of Triple Negative Breast Cancer.,  59  (21.0): [PMID:27739679] [10.1021/acs.jmedchem.6b00943]

2. Liao M, Zhang J, Wang G, Wang L, Liu J, Ouyang L, Liu B..  (2021)  Small-Molecule Drug Discovery in Triple Negative Breast Cancer: Current Situation and Future Directions.,  64  (5.0): [PMID:33650861] [10.1021/acs.jmedchem.0c01180]

Source

Source(1):

• Scientific Literature