ID: ALA174366

Max Phase: Preclinical

Molecular Formula: C7H7NO5

Molecular Weight: 185.13

Molecule Type: Small molecule

Representations

Synonyms (1): NSC-324362
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=C(NO)c1cc(O)c(O)c(O)c1

Standard InChI:  InChI=1S/C7H7NO5/c9-4-1-3(7(12)8-13)2-5(10)6(4)11/h1-2,9-11,13H,(H,8,12)

Standard InChI Key:  XZPJXKWQNHZMNT-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: 185.13

Molecular Weight (Monoisotopic): 185.0324

AlogP: -0.08

#Rotatable Bonds: 1

Polar Surface Area: 110.02

Molecular Species: NEUTRAL

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.87

CX Basic pKa:

CX LogP: -0.09

CX LogD: -0.22

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.24

Np Likeness Score: 0.29

References

1. Neamati N, Hong H, Mazumder A, Wang S, Sunder S, Nicklaus MC, Milne GW, Proksa B, Pommier Y..  (1997)  Depsides and depsidones as inhibitors of HIV-1 integrase: discovery of novel inhibitors through 3D database searching.,  40  (6): [PMID:9083483] [10.1021/jm960759e]

2. van't Riet B, Wampler GL, Elford HL..  (1979)  Synthesis of hydroxy- and amino-substituted benzohydroxamic acids: inhibition of ribonucleotide reductase and antitumor activity.,  22  (5): [PMID:458812] [10.1021/jm00191a027]

Source

Source(1):

• Scientific Literature