ID: ALA130994

Max Phase: Preclinical

Molecular Formula: C16H11NO6

Molecular Weight: 313.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(c1ccc(O)c(O)c1)c1nc(O)cc2cc(O)c(O)cc12

Standard InChI:  InChI=1S/C16H11NO6/c18-10-2-1-7(3-11(10)19)16(23)15-9-6-13(21)12(20)4-8(9)5-14(22)17-15/h1-6,18-21H,(H,17,22)

Standard InChI Key:  JDHSEPKENKFHQF-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: 313.26

Molecular Weight (Monoisotopic): 313.0586

AlogP: 1.99

#Rotatable Bonds: 2

Polar Surface Area: 131.11

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.57

CX Basic pKa: 1.15

CX LogP: 2.67

CX LogD: 2.42

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.36

Np Likeness Score: 0.35

References

1. 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