(2R,3S)-1-((1S,3R,4R)-4-(2-((6-chloro-3-methylbenzo[d]thiazol-2(3H)-ylidene)amino)ethoxy)-3-methoxycyclohexyl)-2,4-dimethylpentan-3-yl 1-methylpiperidine-2-carboxylate

ID: ALA5289019

Chembl Id: CHEMBL5289019

Max Phase: Preclinical

Molecular Formula: C31H48ClN3O4S

Molecular Weight: 594.26

Names and Identifiers

Canonical SMILES:  CO[C@@H]1C[C@H](C[C@@H](C)[C@@H](OC(=O)C2CCCCN2C)C(C)C)CC[C@H]1OCC/N=c1\sc2cc(Cl)ccc2n1C

Standard InChI:  InChI=1S/C31H48ClN3O4S/c1-20(2)29(39-30(36)25-9-7-8-15-34(25)4)21(3)17-22-10-13-26(27(18-22)37-6)38-16-14-33-31-35(5)24-12-11-23(32)19-28(24)40-31/h11-12,19-22,25-27,29H,7-10,13-18H2,1-6H3/b33-31-/t21-,22+,25?,26-,27-,29+/m1/s1

Standard InChI Key:  VTVTVOBDOKUAND-SQCNOHHYSA-N

Alternative Forms

1. Parent:

   

   ALA5289019

   ---

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: 594.26

Molecular Weight (Monoisotopic): 593.3054

AlogP: 6.07

#Rotatable Bonds: 11

Polar Surface Area: 65.29

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.98

CX LogP: 6.98

CX LogD: 6.24

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.23

Np Likeness Score: -0.25

References

1. Sharma PC, Bansal KK, Sharma A, Sharma D, Deep A..  (2020)  Thiazole-containing compounds as therapeutic targets for cancer therapy.,  188  [PMID:31926469] [10.1016/j.ejmech.2019.112016]

Source

Source(1):

• Scientific Literature