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

ID: ALA4795165

Chembl Id: CHEMBL4795165

PubChem CID: 162672776

Max Phase: Preclinical

Molecular Formula: C30H22N6O3

Molecular Weight: 514.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1cccc(-c2c[nH]c3ncnc(Nc4ccc(CN5C(=O)c6ccccc6C5=O)cc4)c23)c1

Standard InChI:  InChI=1S/C30H22N6O3/c1-2-25(37)34-21-7-5-6-19(14-21)24-15-31-27-26(24)28(33-17-32-27)35-20-12-10-18(11-13-20)16-36-29(38)22-8-3-4-9-23(22)30(36)39/h2-15,17H,1,16H2,(H,34,37)(H2,31,32,33,35)

Standard InChI Key:  CBHNKMDPARMMCD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4795165

   ---

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: 514.55

Molecular Weight (Monoisotopic): 514.1753

AlogP: 5.29

#Rotatable Bonds: 7

Polar Surface Area: 120.08

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.18

CX Basic pKa: 5.50

CX LogP: 4.86

CX LogD: 4.85

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.20

Np Likeness Score: -0.98

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