2-[(5R,8aS)-5-Methyl-3-(5-methylamino-1H-pyrrolo[2,3-b]pyridin-4-yl)-5,6,8a,9-tetrahydro-8H-7,10-dioxa-2,4,4b-triaza-phenanthren-1-yl]-propan-2-ol

ID: ALA4295245

Chembl Id: CHEMBL4295245

PubChem CID: 132178548

Max Phase: Preclinical

Molecular Formula: C21H26N6O3

Molecular Weight: 410.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNc1cnc2[nH]ccc2c1-c1nc2c(c(C(C)(C)O)n1)OC[C@@H]1COC[C@@H](C)N21

Standard InChI:  InChI=1S/C21H26N6O3/c1-11-8-29-9-12-10-30-16-17(21(2,3)28)25-19(26-20(16)27(11)12)15-13-5-6-23-18(13)24-7-14(15)22-4/h5-7,11-12,22,28H,8-10H2,1-4H3,(H,23,24)/t11-,12+/m1/s1

Standard InChI Key:  KUFMKVZAFGRWKX-NEPJUHHUSA-N

Alternative Forms

1. Parent:

   

   ALA4295245

   ---

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: 410.48

Molecular Weight (Monoisotopic): 410.2066

AlogP: 2.28

#Rotatable Bonds: 3

Polar Surface Area: 108.42

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.65

CX Basic pKa: 3.74

CX LogP: 2.02

CX LogD: 2.02

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.60

Np Likeness Score: -0.30

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