ID: ALA3219780

Max Phase: Preclinical

Molecular Formula: C29H42F2N6O

Molecular Weight: 528.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(N)cc1

Standard InChI:  InChI=1S/C29H42F2N6O/c1-18(2)27-35-34-19(3)37(27)25-16-23-8-9-24(17-25)36(23)15-12-26(20-4-6-22(32)7-5-20)33-28(38)21-10-13-29(30,31)14-11-21/h4-7,18,21,23-26H,8-17,32H2,1-3H3,(H,33,38)/t23?,24?,25?,26-/m0/s1

Standard InChI Key:  FURIEPCHQHZWDN-ILVMPNSOSA-N

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

Properties

Molecular Weight: 528.69

Molecular Weight (Monoisotopic): 528.3388

AlogP: 5.53

#Rotatable Bonds: 8

Polar Surface Area: 89.07

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.43

CX LogP: 2.80

CX LogD: 0.78

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.44

Np Likeness Score: -0.80

References

1. Yuan Y, Arnatt CK, El-Hage N, Dever SM, Jacob JC, Selley DE, Hauser KF, Zhang Y..  (2013)  A Bivalent Ligand Targeting the Putative Mu Opioid Receptor and Chemokine Receptor CCR5 Heterodimers: Binding Affinity versus Functional Activities.,  4  (5): [PMID:23682308] [10.1039/c3md00080j]

Source

Source(1):

• Scientific Literature