ID: ALA58396

Max Phase: Preclinical

Molecular Formula: C17H13NO6

Molecular Weight: 327.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1cc2cc(O)c(O)cc2c(Cc2ccc(O)c(O)c2)n1

Standard InChI:  InChI=1S/C17H13NO6/c19-13-2-1-8(4-14(13)20)3-11-10-7-16(22)15(21)6-9(10)5-12(18-11)17(23)24/h1-2,4-7,19-22H,3H2,(H,23,24)

Standard InChI Key:  WKANIWASZPCCLQ-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: 327.29

Molecular Weight (Monoisotopic): 327.0743

AlogP: 2.35

#Rotatable Bonds: 3

Polar Surface Area: 131.11

Molecular Species: ACID

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.18

CX Basic pKa: 5.53

CX LogP: 0.95

CX LogD: -0.69

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.47

Np Likeness Score: 0.53

References

1. Zhu YF, Wang XC, Connors P, Wilcoxen K, Gao Y, Gross R, Strack N, Gross T, McCarthy JR, Xie Q, Ling N, Chen C..  (2003)  Quinoline-carboxylic acids are potent inhibitors that inhibit the binding of insulin-like growth factor (IGF) to IGF-binding proteins.,  13  (11): [PMID:12749901] [10.1016/s0960-894x(03)00322-6]

2. Chen C, Zhu YF, Liu XJ, Lu ZX, Xie Q, Ling N..  (2001)  Discovery of a series of nonpeptide small molecules that inhibit the binding of insulin-like growth factor (IGF) to IGF-binding proteins.,  44  (23): [PMID:11689087] [10.1021/jm010304b]

Source

Source(1):

• Scientific Literature