ID: ALA2425429

Max Phase: Preclinical

Molecular Formula: C36H42F3N5O8

Molecular Weight: 615.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCO.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C34H41N5O6.C2HF3O2/c35-27(20-25-13-15-26(41)16-14-25)34(45)39-18-7-12-30(39)33(44)38-29(22-24-10-5-2-6-11-24)32(43)37-28(31(42)36-17-19-40)21-23-8-3-1-4-9-23;3-2(4,5)1(6)7/h1-6,8-11,13-16,27-30,40-41H,7,12,17-22,35H2,(H,36,42)(H,37,43)(H,38,44);(H,6,7)/t27-,28-,29-,30-;/m0./s1

Standard InChI Key:  FWYDQVXTMOYUOM-IEGYNWRZSA-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: 615.73

Molecular Weight (Monoisotopic): 615.3057

AlogP: 0.82

#Rotatable Bonds: 14

Polar Surface Area: 174.09

Molecular Species: NEUTRAL

HBA: 7

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.50

CX Basic pKa: 7.72

CX LogP: 1.34

CX LogD: 0.98

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.16

Np Likeness Score: -0.13

References

1. Mollica A, Costante R, Stefanucci A, Pinnen F, Luisi G, Pieretti S, Borsodi A, Bojnik E, Benyhe S..  (2013)  Hybrid peptides endomorphin-2/DAMGO: design, synthesis and biological evaluation.,  68  [PMID:23974016] [10.1016/j.ejmech.2013.07.044]

Source

Source(1):

• Scientific Literature