(S)-2-(hydroxy(methyl)(p-tolyl)-lambda4-sulfaneyl)-6-methoxycyclohexa-2,5-diene-1,4-dione

ID: ALA5289897

Chembl Id: CHEMBL5289897

Max Phase: Preclinical

Molecular Formula: C14H12O4S

Molecular Weight: 276.31

Names and Identifiers

Canonical SMILES:  COC1=CC(=O)C=C([S@@+]([O-])c2ccc(C)cc2)C1=O

Standard InChI:  InChI=1S/C14H12O4S/c1-9-3-5-11(6-4-9)19(17)13-8-10(15)7-12(18-2)14(13)16/h3-8H,1-2H3/t19-/m0/s1

Standard InChI Key:  QKSHRPJNIFGBBQ-IBGZPJMESA-N

Alternative Forms

1. Parent:

   

   ALA5289897

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 276.31

Molecular Weight (Monoisotopic): 276.0456

AlogP: 1.67

#Rotatable Bonds: 3

Polar Surface Area: 66.43

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.76

CX LogD: 1.76

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.62

Np Likeness Score: 0.61

References

1. Tao Y, Hao X, Ding X, Cherukupalli S, Song Y, Liu X, Zhan P..  (2020)  Medicinal chemistry insights into novel CDC25 inhibitors.,  201  [PMID:32603979] [10.1016/j.ejmech.2020.112374]

Source

Source(1):

• Scientific Literature