4-[1-Methanesulfonyl-6-((R)-3-methyl-morpholin-4-yl)-8-oxa-3,5-diaza-tricyclo[7.1.1.0*2,7*]undeca-2,4,6-trien-4-yl]-1H-pyrrolo[2,3-c]pyridin-5-ylamine

ID: ALA5192230

Chembl Id: CHEMBL5192230

PubChem CID: 147361420

Max Phase: Preclinical

Molecular Formula: C21H24N6O4S

Molecular Weight: 456.53

Names and Identifiers

Canonical SMILES:  C[C@@H]1COCCN1c1nc(-c2c(N)ncc3[nH]ccc23)nc2c1OC1CC2(S(C)(=O)=O)C1

Standard InChI:  InChI=1S/C21H24N6O4S/c1-11-10-30-6-5-27(11)20-16-17(21(32(2,28)29)7-12(8-21)31-16)25-19(26-20)15-13-3-4-23-14(13)9-24-18(15)22/h3-4,9,11-12,23H,5-8,10H2,1-2H3,(H2,22,24)/t11-,12?,21?/m1/s1

Standard InChI Key:  DHIOKYYXEHMPFD-JRBJCYRMSA-N

Alternative Forms

1. Parent:

   

   ALA5192230

   ---

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: 456.53

Molecular Weight (Monoisotopic): 456.1580

AlogP: 1.62

#Rotatable Bonds: 3

Polar Surface Area: 136.32

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.98

CX LogP: 0.92

CX LogD: 0.91

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.60

Np Likeness Score: -0.10

References

1. Cheng B, Pan W, Xing Y, Xiao Y, Chen J, Xu Z..  (2022)  Recent advances in DDR (DNA damage response) inhibitors for cancer therapy.,  230  [PMID:35051747] [10.1016/j.ejmech.2022.114109]

Source

Source(1):

• Scientific Literature