ID: ALA5287646

Max Phase: Preclinical

Molecular Formula: C17H10N4OS3

Molecular Weight: 382.50

Representations

Canonical SMILES:  Cc1nc2ccc3sc(NC(=O)c4ccc5scnc5c4)nc3c2s1

Standard InChI:  InChI=1S/C17H10N4OS3/c1-8-19-10-3-5-13-14(15(10)24-8)20-17(25-13)21-16(22)9-2-4-12-11(6-9)18-7-23-12/h2-7H,1H3,(H,20,21,22)

Standard InChI Key:  OGXQCQYWBIOFNU-UHFFFAOYSA-N

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

Properties

Molecular Weight: 382.50

Molecular Weight (Monoisotopic): 382.0017

AlogP: 5.08

#Rotatable Bonds: 2

Polar Surface Area: 67.77

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.48

CX Basic pKa: 2.55

CX LogP: 4.29

CX LogD: 4.29

Aromatic Rings: 5

Heavy Atoms: 25

QED Weighted: 0.46

Np Likeness Score: -2.38

References

1. Qin Z, Qin L, Feng X, Li Z, Bian J..  (2021)  Development of Cdc2-like Kinase 2 Inhibitors: Achievements and Future Directions.,  64  (18.0): [PMID:34519506] [10.1021/acs.jmedchem.1c00985]

Source

Source(1):

• Scientific Literature