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

ID: ALA4475620

PubChem CID: 126667225

Max Phase: Preclinical

Molecular Formula: C27H30N8O2

Molecular Weight: 498.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4cccnc34)n2)c(OC)cc1N1CCN(C)CC1

Standard InChI:  InChI=1S/C27H30N8O2/c1-5-25(36)30-20-15-21(24(37-4)16-23(20)35-13-11-33(2)12-14-35)32-27-29-10-8-19(31-27)18-17-34(3)22-7-6-9-28-26(18)22/h5-10,15-17H,1,11-14H2,2-4H3,(H,30,36)(H,29,31,32)

Standard InChI Key:  BPAGAPMSJBUTKT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   36.2680  -10.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   41.1882  -14.9174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9 31  1  0
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 32 33  1  0
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 34 35  1  0
 35 36  1  0
 34 37  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4475620

   ---

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: 498.59

Molecular Weight (Monoisotopic): 498.2492

AlogP: 3.66

#Rotatable Bonds: 7

Polar Surface Area: 100.44

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.60

CX Basic pKa: 7.56

CX LogP: 3.48

CX LogD: 3.09

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.37

Np Likeness Score: -1.13

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