N-{5-{4-{[3-Chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-(2-hydroxyethoxy)phenyl}-acrylamide

ID: ALA4786257

Chembl Id: CHEMBL4786257

PubChem CID: 162668115

Max Phase: Preclinical

Molecular Formula: C29H25ClN6O4

Molecular Weight: 557.01

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1cc(-c2c[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)ccc1OCCO

Standard InChI:  InChI=1S/C29H25ClN6O4/c1-2-26(38)36-23-13-18(6-8-25(23)39-12-11-37)21-15-32-28-27(21)29(34-17-33-28)35-19-7-9-24(22(30)14-19)40-16-20-5-3-4-10-31-20/h2-10,13-15,17,37H,1,11-12,16H2,(H,36,38)(H2,32,33,34,35)

Standard InChI Key:  RCOWTORYMLCNEG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4786257

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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: 557.01

Molecular Weight (Monoisotopic): 556.1626

AlogP: 5.49

#Rotatable Bonds: 11

Polar Surface Area: 134.28

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.60

CX Basic pKa: 6.54

CX LogP: 4.38

CX LogD: 4.37

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.16

Np Likeness Score: -1.14

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