ID: ALA3144839

Max Phase: Preclinical

Molecular Formula: C21H16N4O7S

Molecular Weight: 468.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1[nH]n(-c2ccc(C(=O)O)cc2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12

Standard InChI:  InChI=1S/C21H16N4O7S/c1-11-18(20(27)25(24-11)13-8-6-12(7-9-13)21(28)29)22-23-19-15-5-3-2-4-14(15)17(10-16(19)26)33(30,31)32/h2-10,24,26H,1H3,(H,28,29)(H,30,31,32)/b23-22+

Standard InChI Key:  QSRXQNJMIUVZEG-GHVJWSGMSA-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: 468.45

Molecular Weight (Monoisotopic): 468.0740

AlogP: 3.69

#Rotatable Bonds: 5

Polar Surface Area: 174.41

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: -2.12

CX Basic pKa:

CX LogP: 0.85

CX LogD: -4.29

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.25

Np Likeness Score: -0.56

References

1. Duffy KJ, Darcy MG, Delorme E, Dillon SB, Eppley DF, Erickson-Miller C, Giampa L, Hopson CB, Huang Y, Keenan RM, Lamb P, Leong L, Liu N, Miller SG, Price AT, Rosen J, Shah R, Shaw TN, Smith H, Stark KC, Tian SS, Tyree C, Wiggall KJ, Zhang L, Luengo JI..  (2001)  Hydrazinonaphthalene and azonaphthalene thrombopoietin mimics are nonpeptidyl promoters of megakaryocytopoiesis.,  44  (22): [PMID:11606138] [10.1021/jm010283l]

Source

Source(1):

• Scientific Literature