ID: ALA2208331

Max Phase: Preclinical

Molecular Formula: C22H26Cl2N6O3

Molecular Weight: 493.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)NCCC[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C22H26Cl2N6O3/c23-15-9-8-14(12-16(15)24)20(32)29-17(7-4-10-28-22(26)27)21(33)30-18(19(25)31)11-13-5-2-1-3-6-13/h1-3,5-6,8-9,12,17-18H,4,7,10-11H2,(H2,25,31)(H,29,32)(H,30,33)(H4,26,27,28)/t17-,18-/m0/s1

Standard InChI Key:  JIKAORMZYVXNRV-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: 493.40

Molecular Weight (Monoisotopic): 492.1443

AlogP: 1.57

#Rotatable Bonds: 11

Polar Surface Area: 163.19

Molecular Species: BASE

HBA: 4

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.88

CX Basic pKa: 12.18

CX LogP: 1.32

CX LogD: -0.70

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.16

Np Likeness Score: -0.50

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