(S)-methyl 2-(2-(8-methoxy-3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-ylthio)acetamido)-4-methylpentanoate

ID: ALA3311363

Chembl Id: CHEMBL3311363

PubChem CID: 118707208

Max Phase: Preclinical

Molecular Formula: C21H25NO6S

Molecular Weight: 419.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)[C@H](CC(C)C)NC(=O)CSC1=C(C)C(=O)c2cccc(OC)c2C1=O

Standard InChI:  InChI=1S/C21H25NO6S/c1-11(2)9-14(21(26)28-5)22-16(23)10-29-20-12(3)18(24)13-7-6-8-15(27-4)17(13)19(20)25/h6-8,11,14H,9-10H2,1-5H3,(H,22,23)/t14-/m0/s1

Standard InChI Key:  CHQCYPXNRBCUCR-AWEZNQCLSA-N

Alternative Forms

1. Parent:

   

   ALA3311363

   ---

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: 419.50

Molecular Weight (Monoisotopic): 419.1403

AlogP: 2.79

#Rotatable Bonds: 8

Polar Surface Area: 98.77

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.86

CX Basic pKa: ┄

CX LogP: 2.14

CX LogD: 2.14

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.65

Np Likeness Score: -0.05

References

1. Sreelatha T, Kandhasamy S, Dinesh R, Shruthy S, Shweta S, Mukesh D, Karunagaran D, Balaji R, Mathivanan N, Perumal PT..  (2014)  Synthesis and SAR study of novel anticancer and antimicrobial naphthoquinone amide derivatives.,  24  (15): [PMID:24913712] [10.1016/j.bmcl.2014.04.080]

Source

Source(1):

• Scientific Literature