ID: ALA293710

Max Phase: Preclinical

Molecular Formula: C19H14N2O8S

Molecular Weight: 430.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CS(=O)(=O)Nc1cc2cc(C(=O)O)nc(C(=O)c3ccc4c(c3)OCO4)c2cc1O

Standard InChI:  InChI=1S/C19H14N2O8S/c1-30(26,27)21-12-4-10-5-13(19(24)25)20-17(11(10)7-14(12)22)18(23)9-2-3-15-16(6-9)29-8-28-15/h2-7,21-22H,8H2,1H3,(H,24,25)

Standard InChI Key:  VYTMVLBKQAJVGF-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: 430.39

Molecular Weight (Monoisotopic): 430.0471

AlogP: 1.97

#Rotatable Bonds: 5

Polar Surface Area: 152.12

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.47

CX Basic pKa: 1.12

CX LogP: 1.98

CX LogD: -1.52

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.41

Np Likeness Score: -0.23

References

1. Zhu YF, Wilcoxen K, Gross T, Connors P, Strack N, Gross R, Huang CQ, McCarthy JR, Xie Q, Ling N, Chen C..  (2003)  6,7-dihydroxyisoquinoline-3-carboxylic acids are potent inhibitors on the binding of insulin-like growth factor (IGF) to IGF-binding proteins: optimization of the 1-position benzoyl side chain.,  13  (11): [PMID:12749900] [10.1016/s0960-894x(03)00321-4]

Source

Source(1):

• Scientific Literature