ID: ALA5074744

Max Phase: Preclinical

Molecular Formula: C65H92F2N10O10

Molecular Weight: 1211.51

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)c1nnc(CCNC(=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)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1

Standard InChI:  InChI=1S/C65H92F2N10O10/c1-41(2)61-74-73-53(77(61)48-34-46-16-17-47(35-48)76(46)31-23-49(43-11-7-6-8-12-43)72-62(83)44-19-24-63(66,67)25-20-44)22-30-70-56(81)39-85-37-54(79)68-28-9-4-3-5-10-29-69-55(80)38-86-40-57(82)71-50-21-26-65(84)52-33-45-15-18-51(78)59-58(45)64(65,60(50)87-59)27-32-75(52)36-42-13-14-42/h6-8,11-12,15,18,41-42,44,46-50,52,60,78,84H,3-5,9-10,13-14,16-17,19-40H2,1-2H3,(H,68,79)(H,69,80)(H,70,81)(H,71,82)(H,72,83)/t46-,47+,48?,49-,50+,52+,60-,64-,65+/m0/s1

Standard InChI Key:  RJZAGAMHLSCKAW-FIHPGCAYSA-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: 1211.51

Molecular Weight (Monoisotopic): 1210.6966

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