ID: ALA2425428

Max Phase: Preclinical

Molecular Formula: C37H44F3N5O8

Molecular Weight: 629.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](Cc1ccccc1)C(=O)NCCO.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C35H43N5O6.C2HF3O2/c1-39(31(32(43)37-18-20-41)23-25-11-6-3-7-12-25)35(46)29(22-24-9-4-2-5-10-24)38-33(44)30-13-8-19-40(30)34(45)28(36)21-26-14-16-27(42)17-15-26;3-2(4,5)1(6)7/h2-7,9-12,14-17,28-31,41-42H,8,13,18-23,36H2,1H3,(H,37,43)(H,38,44);(H,6,7)/t28-,29-,30-,31-;/m0./s1

Standard InChI Key:  FMXINHXJJBNTPF-IUQRHOJWSA-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: 629.76

Molecular Weight (Monoisotopic): 629.3213

AlogP: 1.16

#Rotatable Bonds: 14

Polar Surface Area: 165.30

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.50

CX Basic pKa: 7.72

CX LogP: 1.56

CX LogD: 1.20

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.18

Np Likeness Score: -0.08

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