ID: ALA4792205

Max Phase: Preclinical

Molecular Formula: C39H42F3N7O7

Molecular Weight: 663.78

Molecule Type: Unknown

Representations

Canonical SMILES:  N/C(=N/C(=O)NCCNC(=O)c1ccccc1)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C37H41N7O5.C2HF3O2/c38-36(44-37(49)41-24-23-39-33(46)29-15-8-3-9-16-29)40-22-10-17-31(34(47)42-25-26-18-20-30(45)21-19-26)43-35(48)32(27-11-4-1-5-12-27)28-13-6-2-7-14-28;3-2(4,5)1(6)7/h1-9,11-16,18-21,31-32,45H,10,17,22-25H2,(H,39,46)(H,42,47)(H,43,48)(H4,38,40,41,44,49);(H,6,7)/t31-;/m1./s1

Standard InChI Key:  GBQPQDSTSZKAMU-JSSVAETHSA-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: 663.78

Molecular Weight (Monoisotopic): 663.3169

AlogP: 3.15

#Rotatable Bonds: 15

Polar Surface Area: 187.04

Molecular Species: BASE

HBA: 5

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.49

CX Basic pKa: 9.04

CX LogP: 2.66

CX LogD: 1.53

Aromatic Rings: 4

Heavy Atoms: 49

QED Weighted: 0.06

Np Likeness Score: -0.39

References

1. Buschmann, Jonas, Seiler, Theresa, Bernhardt, Gunther, Keller, Max, Wifling, David.  (2020)  Argininamide-type neuropeptide Y Y1 receptor antagonists: the nature of Nomega-carbamoyl substituents determines Y1R binding mode and affinity,  11  (2): [PMID:33479634] [10.1039/c9md00538b]

Source

Source(1):

• Scientific Literature