ID: ALA4762044

Max Phase: Preclinical

Molecular Formula: C37H44F3N7O7

Molecular Weight: 641.77

Molecule Type: Unknown

Representations

Canonical SMILES:  N/C(=N/C(=O)NCCNC(=O)C1CCC1)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C35H43N7O5.C2HF3O2/c36-34(42-35(47)39-22-21-37-31(44)27-13-7-14-27)38-20-8-15-29(32(45)40-23-24-16-18-28(43)19-17-24)41-33(46)30(25-9-3-1-4-10-25)26-11-5-2-6-12-26;3-2(4,5)1(6)7/h1-6,9-12,16-19,27,29-30,43H,7-8,13-15,20-23H2,(H,37,44)(H,40,45)(H,41,46)(H4,36,38,39,42,47);(H,6,7)/t29-;/m1./s1

Standard InChI Key:  BXPNBFJCPFDHGI-XXIQNXCHSA-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: 641.77

Molecular Weight (Monoisotopic): 641.3326

AlogP: 2.64

#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: 9.05

CX LogP: 2.03

CX LogD: 0.89

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.08

Np Likeness Score: -0.46

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