ID: ALA2057597

Max Phase: Preclinical

Molecular Formula: C17H22ClN3O5S

Molecular Weight: 415.90

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1cccc(Cl)c1

Standard InChI:  InChI=1S/C17H22ClN3O5S/c1-17(2,20-27(24,25)14-6-3-5-13(18)11-14)8-4-10-26-12-21-9-7-15(22)19-16(21)23/h3,5-7,9,11,20H,4,8,10,12H2,1-2H3,(H,19,22,23)

Standard InChI Key:  NRVNGKKVTWREFC-UHFFFAOYSA-N

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

Properties

Molecular Weight: 415.90

Molecular Weight (Monoisotopic): 415.0969

AlogP: 1.70

#Rotatable Bonds: 9

Polar Surface Area: 110.26

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.27

CX Basic pKa:

CX LogP: 1.94

CX LogD: 1.94

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.61

Np Likeness Score: -1.35

References

1. Miyahara S, Miyakoshi H, Yokogawa T, Chong KT, Taguchi J, Muto T, Endoh K, Yano W, Wakasa T, Ueno H, Takao Y, Fujioka A, Hashimoto A, Itou K, Yamamura K, Nomura M, Nagasawa H, Shuto S, Fukuoka M..  (2012)  Discovery of a novel class of potent human deoxyuridine triphosphatase inhibitors remarkably enhancing the antitumor activity of thymidylate synthase inhibitors.,  55  (7): [PMID:22339362] [10.1021/jm201628y]

2.  (2013)  Uracil compound or salt thereof having human deoxyuridine triphosphatase inhibitory activity, 

Source

Source(2):

• Scientific Literature
• BindingDB Database