ID: ALA4765023

Max Phase: Preclinical

Molecular Formula: C40H44F3N7O7

Molecular Weight: 677.81

Molecule Type: Unknown

Representations

Canonical SMILES:  N/C(=N/C(=O)NCCNC(=O)Cc1ccccc1)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C38H43N7O5.C2HF3O2/c39-37(45-38(50)42-24-23-40-33(47)25-27-11-4-1-5-12-27)41-22-10-17-32(35(48)43-26-28-18-20-31(46)21-19-28)44-36(49)34(29-13-6-2-7-14-29)30-15-8-3-9-16-30;3-2(4,5)1(6)7/h1-9,11-16,18-21,32,34,46H,10,17,22-26H2,(H,40,47)(H,43,48)(H,44,49)(H4,39,41,42,45,50);(H,6,7)/t32-;/m1./s1

Standard InChI Key:  AKYCNEXILNNXES-RYWNGCACSA-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: 677.81

Molecular Weight (Monoisotopic): 677.3326

AlogP: 3.08

#Rotatable Bonds: 16

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: 9.06

CX LogP: 2.64

CX LogD: 1.50

Aromatic Rings: 4

Heavy Atoms: 50

QED Weighted: 0.05

Np Likeness Score: -0.41

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