ID: ALA5074037

Max Phase: Preclinical

Molecular Formula: C63H88F2N10O10

Molecular Weight: 1183.45

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)c1nnc(CCNC(=O)COCC(=O)NCCCCCNC(=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/C63H88F2N10O10/c1-39(2)59-72-71-51(75(59)46-32-44-14-15-45(33-46)74(44)29-21-47(41-9-5-3-6-10-41)70-60(81)42-17-22-61(64,65)23-18-42)20-28-68-54(79)37-83-35-52(77)66-26-7-4-8-27-67-53(78)36-84-38-55(80)69-48-19-24-63(82)50-31-43-13-16-49(76)57-56(43)62(63,58(48)85-57)25-30-73(50)34-40-11-12-40/h3,5-6,9-10,13,16,39-40,42,44-48,50,58,76,82H,4,7-8,11-12,14-15,17-38H2,1-2H3,(H,66,77)(H,67,78)(H,68,79)(H,69,80)(H,70,81)/t44-,45+,46?,47-,48+,50+,58-,62-,63+/m0/s1

Standard InChI Key:  VCSVWIWFUOSSGV-KJOWIKPPSA-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: 1183.45

Molecular Weight (Monoisotopic): 1182.6653

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