(2S)-4-((4,9-dioxo-3a,4,9,9a-tetrahydronaphtho[2,3-d]thiazol-2-yl)amino)phenyl 2-((methoxycarbonyl)amino)-4-(methylthio)butanoate

ID: ALA5207007

Chembl Id: CHEMBL5207007

PubChem CID: 168297878

Max Phase: Preclinical

Molecular Formula: C24H23N3O6S2

Molecular Weight: 513.60

Names and Identifiers

Canonical SMILES:  COC(=O)N[C@@H](CCSC)C(=O)Oc1ccc(NC2=NC3C(=O)c4ccccc4C(=O)C3S2)cc1

Standard InChI:  InChI=1S/C24H23N3O6S2/c1-32-24(31)26-17(11-12-34-2)22(30)33-14-9-7-13(8-10-14)25-23-27-18-19(28)15-5-3-4-6-16(15)20(29)21(18)35-23/h3-10,17-18,21H,11-12H2,1-2H3,(H,25,27)(H,26,31)/t17-,18?,21?/m0/s1

Standard InChI Key:  XVURAZQUIBWRHZ-XPQZIERPSA-N

Alternative Forms

1. Parent:

   

   ALA5207007

   ---

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: 513.60

Molecular Weight (Monoisotopic): 513.1028

AlogP: 3.40

#Rotatable Bonds: 7

Polar Surface Area: 123.16

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.76

CX Basic pKa: 4.15

CX LogP: 3.59

CX LogD: 3.59

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.42

Np Likeness Score: -0.78

References

1. Negi A, Murphy PV..  (2021)  Development of Mcl-1 inhibitors for cancer therapy.,  210  [PMID:33333396] [10.1016/j.ejmech.2020.113038]

Source

Source(1):

• Scientific Literature