2-(2-(2-(4-(2-(6-Azido-3-oxobenzo[d]isothiazol-2(3H)-yl)-acetyl)piperazin-1-yl)ethoxy)ethoxy)ethyl 5-((3aS,4S,6aR)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate

ID: ALA4748339

Chembl Id: CHEMBL4748339

PubChem CID: 162649769

Max Phase: Preclinical

Molecular Formula: C29H40N8O7S2

Molecular Weight: 676.82

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  [N-]=[N+]=Nc1ccc2c(=O)n(CC(=O)N3CCN(CCOCCOCCOC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)CC3)sc2c1

Standard InChI:  InChI=1S/C29H40N8O7S2/c30-34-33-20-5-6-21-24(17-20)46-37(28(21)40)18-25(38)36-9-7-35(8-10-36)11-12-42-13-14-43-15-16-44-26(39)4-2-1-3-23-27-22(19-45-23)31-29(41)32-27/h5-6,17,22-23,27H,1-4,7-16,18-19H2,(H2,31,32,41)/t22-,23-,27-/m0/s1

Standard InChI Key:  FNMBGBJAVQGYPK-WCYRKSIYSA-N

Alternative Forms

1. Parent:

   

   ALA4748339

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 676.82

Molecular Weight (Monoisotopic): 676.2461

AlogP: 2.45

#Rotatable Bonds: 17

Polar Surface Area: 180.20

Molecular Species: ACID

HBA: 12

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -10.45

CX Basic pKa: 6.71

CX LogP: 1.17

CX LogD: 0.97

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.06

Np Likeness Score: -0.89

References

1. Chen YH,Hsu HY,Yeh MT,Chen CC,Huang CY,Chung YH,Chang ZF,Kuo WC,Chan NL,Weng JH,Chung BC,Chen YJ,Jian CB,Shen CC,Tai HC,Sheu SY,Fang JM.  (2016)  Chemical Inhibition of Human Thymidylate Kinase and Structural Insights into the Phosphate Binding Loop and Ligand-Induced Degradation.,  59  (21): [PMID:27748121] [10.1021/acs.jmedchem.6b01280]

Source

Source(1):

• Scientific Literature