ID: ALA2208335

Max Phase: Preclinical

Molecular Formula: C23H30N6O4

Molecular Weight: 454.53

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)cc1

Standard InChI:  InChI=1S/C23H30N6O4/c1-33-17-11-9-16(10-12-17)21(31)28-18(8-5-13-27-23(25)26)22(32)29-19(20(24)30)14-15-6-3-2-4-7-15/h2-4,6-7,9-12,18-19H,5,8,13-14H2,1H3,(H2,24,30)(H,28,31)(H,29,32)(H4,25,26,27)/t18-,19-/m0/s1

Standard InChI Key:  XDLDWLLAJBXAFU-OALUTQOASA-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: 454.53

Molecular Weight (Monoisotopic): 454.2329

AlogP: 0.27

#Rotatable Bonds: 12

Polar Surface Area: 172.42

Molecular Species: BASE

HBA: 5

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.17

CX Basic pKa: 11.73

CX LogP: 0.00

CX LogD: -2.07

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.15

Np Likeness Score: -0.20

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