ID: ALA5316188

Max Phase: Preclinical

Molecular Formula: C14H12N4O7S2

Molecular Weight: 412.41

Representations

Canonical SMILES:  O=C(O)CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1cscn1

Standard InChI:  InChI=1S/C14H12N4O7S2/c19-8(20)3-25-17-9(6-4-26-5-15-6)11(21)16-10-12(22)18-7(14(23)24)1-2-27-13(10)18/h1,4-5,10,13H,2-3H2,(H,16,21)(H,19,20)(H,23,24)/b17-9-/t10-,13-/m1/s1

Standard InChI Key:  YVVLVHFJBQEWHH-NSHRYQRRSA-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: 412.41

Molecular Weight (Monoisotopic): 412.0147

AlogP: -0.68

#Rotatable Bonds: 7

Polar Surface Area: 158.49

Molecular Species: ACID

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.76

CX Basic pKa: 1.04

CX LogP: -0.62

CX LogD: -7.43

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.30

Np Likeness Score: -0.46

References

1. Tsuji A..  (2002)  Transporter-mediated Drug Interactions.,  17  (1): [PMID:15618677] [10.2133/dmpk.17.253]

Source

Source(1):

• TP-search Transporter Database