ID: ALA293379

Max Phase: Preclinical

Molecular Formula: C18H13NO6

Molecular Weight: 339.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1cc2cc(O)c(O)cc2c(Cc2ccc3c(c2)OCO3)n1

Standard InChI:  InChI=1S/C18H13NO6/c20-14-6-10-5-13(18(22)23)19-12(11(10)7-15(14)21)3-9-1-2-16-17(4-9)25-8-24-16/h1-2,4-7,20-21H,3,8H2,(H,22,23)

Standard InChI Key:  KRXBYCWBZPUTOX-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: 339.30

Molecular Weight (Monoisotopic): 339.0743

AlogP: 2.66

#Rotatable Bonds: 3

Polar Surface Area: 109.11

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.18

CX Basic pKa: 5.53

CX LogP: 1.18

CX LogD: -0.46

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.63

Np Likeness Score: 0.39

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