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

ID: ALA4781593

Chembl Id: CHEMBL4781593

PubChem CID: 162664642

Max Phase: Preclinical

Molecular Formula: C30H22N6O4

Molecular Weight: 530.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1cccc(-c2c[nH]c3ncnc(Nc4ccc(OCN5C(=O)c6ccccc6C5=O)cc4)c23)c1

Standard InChI:  InChI=1S/C30H22N6O4/c1-2-25(37)34-20-7-5-6-18(14-20)24-15-31-27-26(24)28(33-16-32-27)35-19-10-12-21(13-11-19)40-17-36-29(38)22-8-3-4-9-23(22)30(36)39/h2-16H,1,17H2,(H,34,37)(H2,31,32,33,35)

Standard InChI Key:  VBWQGJTVHGEOPP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4781593

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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: 530.54

Molecular Weight (Monoisotopic): 530.1703

AlogP: 5.13

#Rotatable Bonds: 8

Polar Surface Area: 129.31

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.19

CX Basic pKa: 5.63

CX LogP: 4.89

CX LogD: 4.88

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.19

Np Likeness Score: -0.89

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