ID: ALA4761614

Max Phase: Preclinical

Molecular Formula: C47H73F2N9O7

Molecular Weight: 914.15

Molecule Type: Unknown

Representations

Canonical SMILES:  CNC(=O)COCC(=O)NCCCCCCCCCNC(=O)COCC(=O)Nc1ccc([C@H](CCN2[C@@H]3CC[C@H]2C[C@@H](n2c(C)nnc2C(C)C)C3)NC(=O)C2CCC(F)(F)CC2)cc1

Standard InChI:  InChI=1S/C47H73F2N9O7/c1-32(2)45-56-55-33(3)58(45)39-26-37-16-17-38(27-39)57(37)25-20-40(54-46(63)35-18-21-47(48,49)22-19-35)34-12-14-36(15-13-34)53-44(62)31-65-30-43(61)52-24-11-9-7-5-6-8-10-23-51-42(60)29-64-28-41(59)50-4/h12-15,32,35,37-40H,5-11,16-31H2,1-4H3,(H,50,59)(H,51,60)(H,52,61)(H,53,62)(H,54,63)/t37-,38+,39+,40-/m0/s1

Standard InChI Key:  FSTXIWXRPYKCFE-KQQMQGIYSA-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: 914.15

Molecular Weight (Monoisotopic): 913.5601

AlogP: 5.63

#Rotatable Bonds: 27

Polar Surface Area: 197.91

Molecular Species: BASE

HBA: 11

HBD: 5

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.92

CX Basic pKa: 9.29

CX LogP: 2.13

CX LogD: 0.24

Aromatic Rings: 2

Heavy Atoms: 65

QED Weighted: 0.07

Np Likeness Score: -0.91

References

1. Arnatt CK,Falls BA,Yuan Y,Raborg TJ,Masvekar RR,El-Hage N,Selley DE,Nicola AV,Knapp PE,Hauser KF,Zhang Y.  (2016)  Exploration of bivalent ligands targeting putative mu opioid receptor and chemokine receptor CCR5 dimerization.,  24  (22.0): [PMID:27720326] [10.1016/j.bmc.2016.09.059]

Source

Source(1):

• Scientific Literature