1-Methanesulfonyl-6-((R)-3-methyl-morpholin-4-yl)-4-(1H-pyrrolo[2,3-d]pyridazin-4-yl)-8-oxa-3,5-diaza-tricyclo[7.1.1.0*2,7*]undeca-2,4,6-triene

ID: ALA5178041

Chembl Id: CHEMBL5178041

PubChem CID: 149307446

Max Phase: Preclinical

Molecular Formula: C20H22N6O4S

Molecular Weight: 442.50

Names and Identifiers

Canonical SMILES:  C[C@@H]1COCCN1c1nc(-c2nncc3[nH]ccc23)nc2c1OC1CC2(S(C)(=O)=O)C1

Standard InChI:  InChI=1S/C20H22N6O4S/c1-11-10-29-6-5-26(11)19-16-17(20(31(2,27)28)7-12(8-20)30-16)23-18(24-19)15-13-3-4-21-14(13)9-22-25-15/h3-4,9,11-12,21H,5-8,10H2,1-2H3/t11-,12?,20?/m1/s1

Standard InChI Key:  XXYLURFNVQIEQG-BMTQXLHTSA-N

Alternative Forms

1. Parent:

   

   ALA5178041

   ---

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: 442.50

Molecular Weight (Monoisotopic): 442.1423

AlogP: 1.43

#Rotatable Bonds: 3

Polar Surface Area: 123.19

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.33

CX Basic pKa: 2.72

CX LogP: 0.33

CX LogD: 0.33

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.64

Np Likeness Score: -0.41

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