ID: ALA4789673

Max Phase: Preclinical

Molecular Formula: C35H41BrF3N7O7

Molecular Weight: 694.63

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C33H40BrN7O5.C2HF3O2/c34-18-17-28(43)36-20-21-38-33(46)41-32(35)37-19-7-12-27(30(44)39-22-23-13-15-26(42)16-14-23)40-31(45)29(24-8-3-1-4-9-24)25-10-5-2-6-11-25;3-2(4,5)1(6)7/h1-6,8-11,13-16,27,29,42H,7,12,17-22H2,(H,36,43)(H,39,44)(H,40,45)(H4,35,37,38,41,46);(H,6,7)/t27-;/m1./s1

Standard InChI Key:  TXFPZKULVKWTEP-HZPIKELBSA-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: 694.63

Molecular Weight (Monoisotopic): 693.2274

AlogP: 2.62

#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: 8.96

CX LogP: 1.79

CX LogD: 0.68

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.05

Np Likeness Score: -0.36

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