N-{3-{4-[(1-Benzyl-1H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]-pyrimidin-5-yl}phenyl}acrylamide

ID: ALA4778909

Chembl Id: CHEMBL4778909

PubChem CID: 162661416

Max Phase: Preclinical

Molecular Formula: C29H23N7O

Molecular Weight: 485.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1cccc(-c2c[nH]c3ncnc(Nc4ccc5c(cnn5Cc5ccccc5)c4)c23)c1

Standard InChI:  InChI=1S/C29H23N7O/c1-2-26(37)34-22-10-6-9-20(13-22)24-16-30-28-27(24)29(32-18-31-28)35-23-11-12-25-21(14-23)15-33-36(25)17-19-7-4-3-5-8-19/h2-16,18H,1,17H2,(H,34,37)(H2,30,31,32,35)

Standard InChI Key:  LHTLRFBWZSNCGA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4778909

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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: 485.55

Molecular Weight (Monoisotopic): 485.1964

AlogP: 5.89

#Rotatable Bonds: 7

Polar Surface Area: 100.52

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.18

CX Basic pKa: 5.36

CX LogP: 5.36

CX LogD: 5.36

Aromatic Rings: 6

Heavy Atoms: 37

QED Weighted: 0.24

Np Likeness Score: -1.32

References

1. Lategahn J,Hardick J,Grabe T,Niggenaber J,Jeyakumar K,Keul M,Tumbrink HL,Becker C,Hodson L,Kirschner T,Klövekorn P,Ketzer J,Baumann M,Terheyden S,Unger A,Weisner J,Müller MP,van Otterlo WAL,Bauer S,Rauh D.  (2020)  Targeting Her2-insYVMA with Covalent Inhibitors-A Focused Compound Screening and Structure-Based Design Approach.,  63  (20.0): [PMID:32931277] [10.1021/acs.jmedchem.0c00870]

Source

Source(1):

• Scientific Literature