Ethyl-{4-[(5R,8aS)-1-(1-methanesulfonyl-1-methyl-ethyl)-5-methyl-5,6,8a,9-tetrahydro-8H-7,10-dioxa-2,4,4b-triaza-phenanthren-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl}-amine

ID: ALA4293269

Chembl Id: CHEMBL4293269

PubChem CID: 132179249

Max Phase: Preclinical

Molecular Formula: C23H30N6O4S

Molecular Weight: 486.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCNc1cnc2[nH]ccc2c1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COC[C@@H](C)N21

Standard InChI:  InChI=1S/C23H30N6O4S/c1-6-24-16-9-26-20-15(7-8-25-20)17(16)21-27-19(23(3,4)34(5,30)31)18-22(28-21)29-13(2)10-32-11-14(29)12-33-18/h7-9,13-14,24H,6,10-12H2,1-5H3,(H,25,26)/t13-,14+/m1/s1

Standard InChI Key:  PAEFRKXGUAROEW-KGLIPLIRSA-N

Alternative Forms

1. Parent:

   

   ALA4293269

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 486.60

Molecular Weight (Monoisotopic): 486.2049

AlogP: 2.72

#Rotatable Bonds: 5

Polar Surface Area: 122.33

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.59

CX LogP: 2.07

CX LogD: 2.07

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.56

Np Likeness Score: -0.55

References

1. Abdel-Magid AF..  (2018)  ATR Inhibitors as Potential Treatment for Cancers.,  9  (4): [PMID:29670686] [10.1021/acsmedchemlett.8b00107]

Source

Source(1):

• Scientific Literature