ID: ALA1270061

Max Phase: Preclinical

Molecular Formula: C16H10N4O8S2

Molecular Weight: 450.41

Molecule Type: Small molecule

Representations

Synonyms (1): NSC-601364
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=S(=O)(O)c1ccc(-c2nnc(-c3ccccn3)nc2-c2ccc(S(=O)(=O)O)o2)o1

Standard InChI:  InChI=1S/C16H10N4O8S2/c21-29(22,23)12-6-4-10(27-12)14-15(11-5-7-13(28-11)30(24,25)26)19-20-16(18-14)9-3-1-2-8-17-9/h1-8H,(H,21,22,23)(H,24,25,26)

Standard InChI Key:  JADQARCBSBASKV-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: 450.41

Molecular Weight (Monoisotopic): 449.9940

AlogP: 1.95

#Rotatable Bonds: 5

Polar Surface Area: 186.58

Molecular Species: ACID

HBA: 10

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: -3.04

CX Basic pKa: 2.08

CX LogP: -4.34

CX LogD: -4.05

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.42

Np Likeness Score: -0.95

References

1. Sierecki E, Sinko W, McCammon JA, Newton AC..  (2010)  Discovery of small molecule inhibitors of the PH domain leucine-rich repeat protein phosphatase (PHLPP) by chemical and virtual screening.,  53  (19): [PMID:20836557] [10.1021/jm100331d]

2. Lavecchia A, Di Giovanni C, Pesapane A, Montuori N, Ragno P, Martucci NM, Masullo M, De Vendittis E, Novellino E..  (2012)  Discovery of new inhibitors of Cdc25B dual specificity phosphatases by structure-based virtual screening.,  55  (9): [PMID:22524450] [10.1021/jm201624h]

3. Roldós V, Carbajo RJ, Schott AK, Pineda-Lucena A, Ochoa-Callejero L, Martínez A, Ramos A, de Pascual-Teresa B..  (2012)  Identification of first proadrenomedullin N-terminal 20 peptide (PAMP) modulator by means of virtual screening and NMR interaction experiments.,  55  [PMID:22884224] [10.1016/j.ejmech.2012.07.031]

Source

Source(1):

• Scientific Literature