4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide

ID: ALA4518868

PubChem CID: 134451945

Max Phase: Preclinical

Molecular Formula: C31H30N8O2

Molecular Weight: 546.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)c2ccc(NC(=O)/C=C/CN(C)C)cc2)cc1Nc1cc(-c2cnc3[nH]ccc3c2)ncn1

Standard InChI:  InChI=1S/C31H30N8O2/c1-20-6-9-25(37-31(41)21-7-10-24(11-8-21)36-29(40)5-4-14-39(2)3)16-26(20)38-28-17-27(34-19-35-28)23-15-22-12-13-32-30(22)33-18-23/h4-13,15-19H,14H2,1-3H3,(H,32,33)(H,36,40)(H,37,41)(H,34,35,38)/b5-4+

Standard InChI Key:  KBKWTUJGGGAQEV-SNAWJCMRSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4518868

   ---

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: 546.64

Molecular Weight (Monoisotopic): 546.2492

AlogP: 5.38

#Rotatable Bonds: 9

Polar Surface Area: 127.93

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.84

CX Basic pKa: 8.81

CX LogP: 4.78

CX LogD: 3.36

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.18

Np Likeness Score: -1.25

References

1. Manz TD, Sivakumaren SC, Yasgar A, Hall MD, Davis MI, Seo HS, Card JD, Ficarro SB, Shim H, Marto JA, Dhe-Paganon S, Sasaki AT, Boxer MB, Simeonov A, Cantley LC, Shen M, Zhang T, Ferguson FM, Gray NS..  (2020)  Structure-Activity Relationship Study of Covalent Pan-phosphatidylinositol 5-Phosphate 4-Kinase Inhibitors.,  11  (3): [PMID:32184968] [10.1021/acsmedchemlett.9b00402]

Source

Source(1):

• Scientific Literature