tert-butyl 4-((1-((1S,2S)-1-hydroxy-1-(N-isobutyl-4-methoxyphenylsulfonamido)-3-phenylpropan-2-yl)-1H-1,2,3-triazol-4-yl)methylcarbamoyl)benzylcarbamate

ID: ALA3797292

Chembl Id: CHEMBL3797292

PubChem CID: 127046958

Max Phase: Preclinical

Molecular Formula: C36H46N6O7S

Molecular Weight: 706.87

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](O)[C@H](Cc2ccccc2)n2cc(CNC(=O)c3ccc(CNC(=O)OC(C)(C)C)cc3)nn2)cc1

Standard InChI:  InChI=1S/C36H46N6O7S/c1-25(2)23-42(50(46,47)31-18-16-30(48-6)17-19-31)34(44)32(20-26-10-8-7-9-11-26)41-24-29(39-40-41)22-37-33(43)28-14-12-27(13-15-28)21-38-35(45)49-36(3,4)5/h7-19,24-25,32,34,44H,20-23H2,1-6H3,(H,37,43)(H,38,45)/t32-,34-/m0/s1

Standard InChI Key:  XHKGWTXTLQTTQA-TWJUONSBSA-N

Alternative Forms

1. Parent:

   

   ALA3797292

   ---

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: 706.87

Molecular Weight (Monoisotopic): 706.3149

AlogP: 4.69

#Rotatable Bonds: 15

Polar Surface Area: 164.98

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.11

CX Basic pKa: 0.16

CX LogP: 5.17

CX LogD: 5.17

Aromatic Rings: 4

Heavy Atoms: 50

QED Weighted: 0.15

Np Likeness Score: -1.19

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]

2. Wu G, Zhao T, Kang D, Zhang J, Song Y, Namasivayam V, Kongsted J, Pannecouque C, De Clercq E, Poongavanam V, Liu X, Zhan P..  (2019)  Overview of Recent Strategic Advances in Medicinal Chemistry.,  62  (21): [PMID:31050421] [10.1021/acs.jmedchem.9b00359]

Source

Source(1):

• Scientific Literature