[(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]-methyl-(2H-pyrazol-3-yl)-amine

ID: ALA4282665

Chembl Id: CHEMBL4282665

PubChem CID: 132179226

Max Phase: Preclinical

Molecular Formula: C18H26N6O4S

Molecular Weight: 422.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H]1COC[C@H]2COc3c(nc(N(C)c4ccn[nH]4)nc3C(C)(C)S(C)(=O)=O)N21

Standard InChI:  InChI=1S/C18H26N6O4S/c1-11-8-27-9-12-10-28-14-15(18(2,3)29(5,25)26)20-17(21-16(14)24(11)12)23(4)13-6-7-19-22-13/h6-7,11-12H,8-10H2,1-5H3,(H,19,22)/t11-,12+/m1/s1

Standard InChI Key:  IRAFDUYEUVGWMA-NEPJUHHUSA-N

Alternative Forms

1. Parent:

   

   ALA4282665

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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: 422.51

Molecular Weight (Monoisotopic): 422.1736

AlogP: 1.23

#Rotatable Bonds: 4

Polar Surface Area: 113.54

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.07

CX Basic pKa: 3.47

CX LogP: 1.41

CX LogD: 1.41

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.78

Np Likeness Score: -0.72

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