ID: ALA3361413

Max Phase: Preclinical

Molecular Formula: C37H48N6O5

Molecular Weight: 656.83

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)OC(=O)/N=C(\NC(=O)OC(C)(C)C)Nc1cccc(C(=O)NCC2(Nc3ccccc3)CCN(Cc3ccccc3)CC2)c1

Standard InChI:  InChI=1S/C37H48N6O5/c1-35(2,3)47-33(45)40-32(41-34(46)48-36(4,5)6)39-30-19-13-16-28(24-30)31(44)38-26-37(42-29-17-11-8-12-18-29)20-22-43(23-21-37)25-27-14-9-7-10-15-27/h7-19,24,42H,20-23,25-26H2,1-6H3,(H,38,44)(H2,39,40,41,45,46)

Standard InChI Key:  MFCNLNAJVNURNL-UHFFFAOYSA-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: 656.83

Molecular Weight (Monoisotopic): 656.3686

AlogP: 6.79

#Rotatable Bonds: 8

Polar Surface Area: 133.39

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.76

CX Basic pKa: 8.60

CX LogP: 5.57

CX LogD: 4.53

Aromatic Rings: 3

Heavy Atoms: 48

QED Weighted: 0.15

Np Likeness Score: -0.87

References

1. Journigan VB, Mésangeau C, Vyas N, Eans SO, Cutler SJ, McLaughlin JP, Mollereau C, McCurdy CR..  (2014)  Nonpeptide small molecule agonist and antagonist original leads for neuropeptide FF1 and FF2 receptors.,  57  (21): [PMID:25268943] [10.1021/jm500989n]

Source

Source(1):

• Scientific Literature