{1-[(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-benzoimidazol-2-yl}-methyl-amine

ID: ALA4280068

Chembl Id: CHEMBL4280068

PubChem CID: 132167490

Max Phase: Preclinical

Molecular Formula: C22H28N6O4S

Molecular Weight: 472.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNc1nc2ccccc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COC[C@@H](C)N21

Standard InChI:  InChI=1S/C22H28N6O4S/c1-13-10-31-11-14-12-32-17-18(22(2,3)33(5,29)30)25-21(26-19(17)27(13)14)28-16-9-7-6-8-15(16)24-20(28)23-4/h6-9,13-14H,10-12H2,1-5H3,(H,23,24)/t13-,14+/m1/s1

Standard InChI Key:  DCJDLXVIGGSDFH-KGLIPLIRSA-N

Alternative Forms

1. Parent:

   

   ALA4280068

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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: 472.57

Molecular Weight (Monoisotopic): 472.1893

AlogP: 2.12

#Rotatable Bonds: 4

Polar Surface Area: 111.47

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.59

CX LogP: 2.67

CX LogD: 2.67

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.61

Np Likeness Score: -0.62

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