ID: ALA4791255

Max Phase: Preclinical

Molecular Formula: C42H41N7O4

Molecular Weight: 707.84

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(/C=C(\C#N)C(=O)NCCC(=O)N[C@H](Cc2c[nH]c3ccccc23)c2nnc(CCc3ccccc3)n2Cc2ccc(OC)cc2)cc1

Standard InChI:  InChI=1S/C42H41N7O4/c1-52-34-17-12-30(13-18-34)24-32(26-43)42(51)44-23-22-40(50)46-38(25-33-27-45-37-11-7-6-10-36(33)37)41-48-47-39(21-16-29-8-4-3-5-9-29)49(41)28-31-14-19-35(53-2)20-15-31/h3-15,17-20,24,27,38,45H,16,21-23,25,28H2,1-2H3,(H,44,51)(H,46,50)/b32-24+/t38-/m1/s1

Standard InChI Key:  NSWALTCZHOQNQR-LYJBFAKLSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 707.84

Molecular Weight (Monoisotopic): 707.3220

AlogP: 6.12

#Rotatable Bonds: 16

Polar Surface Area: 146.95

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.46

CX Basic pKa: 2.03

CX LogP: 5.57

CX LogD: 5.57

Aromatic Rings: 6

Heavy Atoms: 53

QED Weighted: 0.08

Np Likeness Score: -0.92

References

1. Haj Salah KB,Maingot M,Blayo AL,M'Kadmi C,Damian M,Mary S,Cantel S,Neasta J,Oiry C,Péraldi-Roux S,Fernandez G,Romero GG,Perello M,Marie J,Banères JL,Fehrentz JA,Denoyelle S.  (2020)  Development of Nonpeptidic Inverse Agonists of the Ghrelin Receptor (GHSR) Based on the 1,2,4-Triazole Scaffold.,  63  (19.0): [PMID:32882134] [10.1021/acs.jmedchem.9b02122]

Source

Source(1):

• Scientific Literature