ID: ALA5071060

Max Phase: Preclinical

Molecular Formula: C64H90F2N10O10

Molecular Weight: 1197.48

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1

Standard InChI:  InChI=1S/C64H90F2N10O10/c1-39(2)60-73-72-40(3)76(60)48-32-46-16-17-47(33-48)75(46)29-22-49(71-61(82)43-19-23-62(65,66)24-20-43)42-11-14-45(15-12-42)69-55(80)37-84-35-53(78)67-27-7-5-4-6-8-28-68-54(79)36-85-38-56(81)70-50-21-25-64(83)52-31-44-13-18-51(77)58-57(44)63(64,59(50)86-58)26-30-74(52)34-41-9-10-41/h11-15,18,39,41,43,46-50,52,59,77,83H,4-10,16-17,19-38H2,1-3H3,(H,67,78)(H,68,79)(H,69,80)(H,70,81)(H,71,82)/t46-,47+,48?,49-,50+,52+,59-,63-,64+/m0/s1

Standard InChI Key:  BAVVASQPMQMZER-DUSRTOIOSA-N

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

Properties

Molecular Weight: 1197.48

Molecular Weight (Monoisotopic): 1196.6809

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Huang B, Wang H, Zheng Y, Li M, Kang G, Barreto-de-Souza V, Nassehi N, Knapp PE, Selley DE, Hauser KF, Zhang Y..  (2021)  Structure-Based Design and Development of Chemical Probes Targeting Putative MOR-CCR5 Heterodimers to Inhibit Opioid Exacerbated HIV-1 Infectivity.,  64  (11.0): [PMID:34027668] [10.1021/acs.jmedchem.1c00408]

Source

Source(1):

• Scientific Literature