(S)-N-(2-(2-((dimethylamino)methyl)pyrrolidin-1-yl)-4-methoxy-5-((4-(1-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)acrylamide

ID: ALA4524655

PubChem CID: 126667099

Max Phase: Preclinical

Molecular Formula: C29H34N8O2

Molecular Weight: 526.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4cccnc34)n2)c(OC)cc1N1CCC[C@H]1CN(C)C

Standard InChI:  InChI=1S/C29H34N8O2/c1-6-27(38)32-22-15-23(26(39-5)16-25(22)37-14-8-9-19(37)17-35(2)3)34-29-31-13-11-21(33-29)20-18-36(4)24-10-7-12-30-28(20)24/h6-7,10-13,15-16,18-19H,1,8-9,14,17H2,2-5H3,(H,32,38)(H,31,33,34)/t19-/m0/s1

Standard InChI Key:  DRKCHVUEVWRYMH-IBGZPJMESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4524655

   ---

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: 526.65

Molecular Weight (Monoisotopic): 526.2805

AlogP: 4.44

#Rotatable Bonds: 9

Polar Surface Area: 100.44

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.59

CX Basic pKa: 9.12

CX LogP: 4.12

CX LogD: 2.40

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.31

Np Likeness Score: -0.97

References

1. Zhou P, Chen G, Gao M, Wu J..  (2018)  Design, synthesis and evaluation of the osimertinib analogue (C-005) as potent EGFR inhibitor against NSCLC.,  26  (23-24): [PMID:30442506] [10.1016/j.bmc.2018.10.018]

Source

Source(1):

• Scientific Literature