ID: ALA292844

Max Phase: Preclinical

Molecular Formula: C17H12N2O5

Molecular Weight: 324.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ccc(C(=O)c2nc(C(=O)O)cc3cc(O)c(O)cc23)cc1

Standard InChI:  InChI=1S/C17H12N2O5/c18-10-3-1-8(2-4-10)16(22)15-11-7-14(21)13(20)6-9(11)5-12(19-15)17(23)24/h1-7,20-21H,18H2,(H,23,24)

Standard InChI Key:  IFQODAIKTVKMDK-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: 324.29

Molecular Weight (Monoisotopic): 324.0746

AlogP: 2.16

#Rotatable Bonds: 3

Polar Surface Area: 133.74

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.08

CX Basic pKa: 6.63

CX LogP: 0.11

CX LogD: -0.71

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.33

Np Likeness Score: 0.35

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