methyl (3R)-3-hydroxy-4-(N-((S)-2-methylbutyl)benzo[d]thiazole-7-sulfonamido)-1-phenylbutan-2-yl((S)-5-oxopyrrolidin-2-yl)carbamate

ID: ALA3799500

Chembl Id: CHEMBL3799500

PubChem CID: 127047697

Max Phase: Preclinical

Molecular Formula: C28H36N4O6S2

Molecular Weight: 588.75

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@H](C)CN(C[C@@H](O)C(Cc1ccccc1)N(C(=O)OC)[C@H]1CCC(=O)N1)S(=O)(=O)c1cccc2ncsc12

Standard InChI:  InChI=1S/C28H36N4O6S2/c1-4-19(2)16-31(40(36,37)24-12-8-11-21-27(24)39-18-29-21)17-23(33)22(15-20-9-6-5-7-10-20)32(28(35)38-3)25-13-14-26(34)30-25/h5-12,18-19,22-23,25,33H,4,13-17H2,1-3H3,(H,30,34)/t19-,22?,23+,25-/m0/s1

Standard InChI Key:  GUJUZLBRSNYDQP-HKXBCVAQSA-N

Alternative Forms

1. Parent:

   

   ALA3799500

   ---

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: 588.75

Molecular Weight (Monoisotopic): 588.2076

AlogP: 3.61

#Rotatable Bonds: 12

Polar Surface Area: 129.14

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.23

CX Basic pKa: 0.74

CX LogP: 3.51

CX LogD: 3.51

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.33

Np Likeness Score: -0.55

References

1. Zhan P, Pannecouque C, De Clercq E, Liu X..  (2016)  Anti-HIV Drug Discovery and Development: Current Innovations and Future Trends.,  59  (7): [PMID:26509831] [10.1021/acs.jmedchem.5b00497]

Source

Source(1):

• Scientific Literature