(S)-3-(2-hydroxyphenyl)-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-4,5-dihydropyrazole-1-carbothioamide

ID: ALA427902

Chembl Id: CHEMBL427902

PubChem CID: 136036620

Max Phase: Preclinical

Molecular Formula: C23H21N3O3S

Molecular Weight: 419.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(NC(=S)N2N=C(c3ccccc3O)C[C@H]2c2ccc(O)cc2)cc1

Standard InChI:  InChI=1S/C23H21N3O3S/c1-29-18-12-8-16(9-13-18)24-23(30)26-21(15-6-10-17(27)11-7-15)14-20(25-26)19-4-2-3-5-22(19)28/h2-13,21,27-28H,14H2,1H3,(H,24,30)/t21-/m0/s1

Standard InChI Key:  LQFZFLSNDAAILJ-NRFANRHFSA-N

Alternative Forms

1. Parent:

   

   ALA427902

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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

Calculated Properties

Molecular Weight: 419.51

Molecular Weight (Monoisotopic): 419.1304

AlogP: 4.65

#Rotatable Bonds: 4

Polar Surface Area: 77.32

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.62

CX Basic pKa: 0.94

CX LogP: 4.93

CX LogD: 4.91

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.53

Np Likeness Score: -0.79

References

1. Stirrett KL, Ferreras JA, Jayaprakash V, Sinha BN, Ren T, Quadri LE..  (2008)  Small molecules with structural similarities to siderophores as novel antimicrobials against Mycobacterium tuberculosis and Yersinia pestis.,  18  (8): [PMID:18394884] [10.1016/j.bmcl.2008.03.025]

Source

Source(1):

• Scientific Literature