ID: ALA3359159

Max Phase: Preclinical

Molecular Formula: C14H15N5O2S

Molecular Weight: 317.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(CCSc2nc3c(=O)[nH]c(N)nc3[nH]2)cc1

Standard InChI:  InChI=1S/C14H15N5O2S/c1-21-9-4-2-8(3-5-9)6-7-22-14-16-10-11(18-14)17-13(15)19-12(10)20/h2-5H,6-7H2,1H3,(H4,15,16,17,18,19,20)

Standard InChI Key:  ISZMICRPVFDXDP-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: 317.37

Molecular Weight (Monoisotopic): 317.0946

AlogP: 1.57

#Rotatable Bonds: 5

Polar Surface Area: 109.68

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.76

CX Basic pKa:

CX LogP: 1.92

CX LogD: 1.78

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.62

Np Likeness Score: -0.97

References

1. Dennis ML, Chhabra S, Wang ZC, Debono A, Dolezal O, Newman J, Pitcher NP, Rahmani R, Cleary B, Barlow N, Hattarki M, Graham B, Peat TS, Baell JB, Swarbrick JD..  (2014)  Structure-based design and development of functionalized Mercaptoguanine derivatives as inhibitors of the folate biosynthesis pathway enzyme 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase from Staphylococcus aureus.,  57  (22): [PMID:25357262] [10.1021/jm501417f]

Source

Source(1):

• Scientific Literature