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

ID: ALA4572941

PubChem CID: 134456941

Max Phase: Preclinical

Molecular Formula: C30H28N8O2

Molecular Weight: 532.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2ccc(Nc3cc(-c4cnc5[nH]ccc5c4)ncn3)cc2)cc1

Standard InChI:  InChI=1S/C30H28N8O2/c1-38(2)15-3-4-28(39)36-24-7-5-20(6-8-24)30(40)37-25-11-9-23(10-12-25)35-27-17-26(33-19-34-27)22-16-21-13-14-31-29(21)32-18-22/h3-14,16-19H,15H2,1-2H3,(H,31,32)(H,36,39)(H,37,40)(H,33,34,35)/b4-3+

Standard InChI Key:  ZXIMCTYIDWUSCI-ONEGZZNKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4572941

   ---

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: 532.61

Molecular Weight (Monoisotopic): 532.2335

AlogP: 5.07

#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: 13.85

CX Basic pKa: 8.81

CX LogP: 4.27

CX LogD: 2.85

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.20

Np Likeness Score: -1.03

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