phenyl-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)-4-(1H-indol-3-yl)pyrimidin-5-carboxylate

ID: ALA5270693

Max Phase: Preclinical

Molecular Formula: C33H34N6O3

Molecular Weight: 562.67

Names and Identifiers

Canonical SMILES:  COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(C(=O)Oc2ccccc2)c(-c2c[nH]c3ccccc23)n1

Standard InChI:  InChI=1S/C33H34N6O3/c1-38(2)22-15-17-39(18-16-22)23-13-14-29(30(19-23)41-3)36-33-35-21-27(32(40)42-24-9-5-4-6-10-24)31(37-33)26-20-34-28-12-8-7-11-25(26)28/h4-14,19-22,34H,15-18H2,1-3H3,(H,35,36,37)

Standard InChI Key:  PTQTXSUYGYJJKM-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5270693

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 562.67

Molecular Weight (Monoisotopic): 562.2692

AlogP: 6.13

#Rotatable Bonds: 8

Polar Surface Area: 95.61

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.06

CX Basic pKa: 9.78

CX LogP: 5.94

CX LogD: 3.59

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.17

Np Likeness Score: -1.10

References

1. Grabe T, Jeyakumar K, Niggenaber J, Schulz T, Koska S, Kleinbölting S, Beck ME, Müller MP, Rauh D..  (2023)  Addressing the Osimertinib Resistance Mutation EGFR-L858R/C797S with Reversible Aminopyrimidines.,  14  (5): [PMID:37197473] [10.1021/acsmedchemlett.2c00514]

Source

Source(1):

• Scientific Literature