ID: ALA4764296

Max Phase: Preclinical

Molecular Formula: C39H41F4N7O7

Molecular Weight: 681.77

Molecule Type: Unknown

Representations

Canonical SMILES:  N/C(=N/C(=O)NCCNC(=O)c1ccc(F)cc1)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C37H40FN7O5.C2HF3O2/c38-29-17-15-28(16-18-29)33(47)40-22-23-42-37(50)45-36(39)41-21-7-12-31(34(48)43-24-25-13-19-30(46)20-14-25)44-35(49)32(26-8-3-1-4-9-26)27-10-5-2-6-11-27;3-2(4,5)1(6)7/h1-6,8-11,13-20,31-32,46H,7,12,21-24H2,(H,40,47)(H,43,48)(H,44,49)(H4,39,41,42,45,50);(H,6,7)/t31-;/m1./s1

Standard InChI Key:  QJCPBTFTMCYJIH-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: 681.77

Molecular Weight (Monoisotopic): 681.3075

AlogP: 3.29

#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: 9.03

CX LogP: 2.81

CX LogD: 1.68

Aromatic Rings: 4

Heavy Atoms: 50

QED Weighted: 0.06

Np Likeness Score: -0.58

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