ID: ALA4642123

Max Phase: Preclinical

Molecular Formula: C12H18N4O3S

Molecular Weight: 298.37

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H](O)[C@H]1C(=N)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12

Standard InChI:  InChI=1S/C12H18N4O3S/c1-6(17)9-7-4-8(20-3-2-15-5-13)10(12(18)19)16(7)11(9)14/h5-7,9,14,17H,2-4H2,1H3,(H2,13,15)(H,18,19)/t6-,7-,9-/m1/s1

Standard InChI Key:  MZSDVLGNLWDGEO-ZXFLCMHBSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 298.37

Molecular Weight (Monoisotopic): 298.1100

AlogP: 0.27

#Rotatable Bonds: 7

Polar Surface Area: 120.50

Molecular Species: ZWITTERION

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 0.75

CX Basic pKa: 11.80

CX LogP: -3.66

CX LogD: -4.77

Aromatic Rings: 0

Heavy Atoms: 20

QED Weighted: 0.26

Np Likeness Score: 0.79

References

1. Bera S, Mondal D..  (2019)  Insights of synthetic analogues of anti-leprosy agents.,  27  (13): [PMID:31103404] [10.1016/j.bmc.2019.04.032]

Source

Source(1):

• Scientific Literature