ID: ALA5171719

Chembl Id: CHEMBL5171719

PubChem CID: 168270060

Max Phase: Preclinical

Molecular Formula: C21H24N6O3S

Molecular Weight: 440.53

Names and Identifiers

Canonical SMILES:  C[C@@H]1COC[C@H]2COc3c(nc(-c4ccnc5[nH]ccc45)nc3C3(S(C)(=N)=O)CC3)N21

Standard InChI:  InChI=1S/C21H24N6O3S/c1-12-9-29-10-13-11-30-16-17(21(5-6-21)31(2,22)28)25-19(26-20(16)27(12)13)15-4-8-24-18-14(15)3-7-23-18/h3-4,7-8,12-13,22H,5-6,9-11H2,1-2H3,(H,23,24)/t12-,13+,31?/m1/s1

Standard InChI Key:  DTDLHHWBDQLEOL-QZVKVLMASA-N

Alternative Forms

1. Parent:

   

   ALA5171719

   ---

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: 440.53

Molecular Weight (Monoisotopic): 440.1631

AlogP: 2.67

#Rotatable Bonds: 3

Polar Surface Area: 117.08

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.48

CX LogP: 1.95

CX LogD: 1.95

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.64

Np Likeness Score: -0.31

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