ID: ALA2208336

Max Phase: Preclinical

Molecular Formula: C24H32N6O5

Molecular Weight: 484.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1OC

Standard InChI:  InChI=1S/C24H32N6O5/c1-34-19-11-10-16(14-20(19)35-2)22(32)29-17(9-6-12-28-24(26)27)23(33)30-18(21(25)31)13-15-7-4-3-5-8-15/h3-5,7-8,10-11,14,17-18H,6,9,12-13H2,1-2H3,(H2,25,31)(H,29,32)(H,30,33)(H4,26,27,28)/t17-,18-/m0/s1

Standard InChI Key:  VROVWYHTEPXFBG-ROUUACIJSA-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: 484.56

Molecular Weight (Monoisotopic): 484.2434

AlogP: 0.28

#Rotatable Bonds: 13

Polar Surface Area: 181.65

Molecular Species: BASE

HBA: 6

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.08

CX Basic pKa: 11.70

CX LogP: -0.17

CX LogD: -2.23

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.13

Np Likeness Score: -0.17

References

1. Gealageas R, Schneider S, Humbert JP, Bertin I, Schmitt M, Laboureyras E, Dugave C, Mollereau C, Simonnet G, Bourguignon JJ, Simonin F, Bihel F..  (2012)  Development of sub-nanomolar dipeptidic ligands of neuropeptide FF receptors.,  22  (24): [PMID:23131340] [10.1016/j.bmcl.2012.10.049]

Source

Source(1):

• Scientific Literature