ID: ALA2425431

Max Phase: Preclinical

Molecular Formula: C30H38F3N5O8

Molecular Weight: 539.63

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C28H37N5O6.C2HF3O2/c1-32(18-25(36)31-23(26(37)30-13-15-34)17-19-6-3-2-4-7-19)28(39)24-8-5-14-33(24)27(38)22(29)16-20-9-11-21(35)12-10-20;3-2(4,5)1(6)7/h2-4,6-7,9-12,22-24,34-35H,5,8,13-18,29H2,1H3,(H,30,37)(H,31,36);(H,6,7)/t22-,23-,24-;/m0./s1

Standard InChI Key:  FXXNJMVPYIDPGV-NYTZCTPBSA-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: 539.63

Molecular Weight (Monoisotopic): 539.2744

AlogP: -0.45

#Rotatable Bonds: 12

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: -0.66

CX LogD: -1.02

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.24

Np Likeness Score: -0.53

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