ID: ALA584744

Max Phase: Preclinical

Molecular Formula: C29H41F2N5O

Molecular Weight: 513.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1

Standard InChI:  InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25?,26-/m0/s1

Standard InChI Key:  GSNHKUDZZFZSJB-HLMSNRGBSA-N

Molecule Features

Natural Product: Yes

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

Properties

Molecular Weight: 513.68

Molecular Weight (Monoisotopic): 513.3279

AlogP: 5.95

#Rotatable Bonds: 8

Polar Surface Area: 63.05

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.98

CX Basic pKa: 9.35

CX LogP: 3.63

CX LogD: 1.68

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.47

Np Likeness Score: -0.85

References

1. PubChem BioAssay data set, 

2. 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(2):

• Scientific Literature
• PubChem BioAssays