ID: ALA100808

Max Phase: Preclinical

Molecular Formula: C12H16N2O3S

Molecular Weight: 268.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NC(=S)N(CCO)CCO)c1ccccc1

Standard InChI:  InChI=1S/C12H16N2O3S/c15-8-6-14(7-9-16)12(18)13-11(17)10-4-2-1-3-5-10/h1-5,15-16H,6-9H2,(H,13,17,18)

Standard InChI Key:  AHPOCUVTEUTPAN-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: 268.34

Molecular Weight (Monoisotopic): 268.0882

AlogP: -0.01

#Rotatable Bonds: 5

Polar Surface Area: 72.80

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.88

CX Basic pKa:

CX LogP: 0.44

CX LogD: 0.44

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.66

Np Likeness Score: -1.41

References

1. Egan TJ, Koch KR, Swan PL, Clarkson C, Van Schalkwyk DA, Smith PJ..  (2004)  In vitro antimalarial activity of a series of cationic 2,2'-bipyridyl- and 1,10-phenanthrolineplatinum(II) benzoylthiourea complexes.,  47  (11): [PMID:15139771] [10.1021/jm031132g]

Source

Source(1):

• Scientific Literature