ID: ALA4786911

Max Phase: Preclinical

Molecular Formula: C34H39BrF3N7O7

Molecular Weight: 680.60

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C32H38BrN7O5.C2HF3O2/c33-20-27(42)35-18-19-37-32(45)40-31(34)36-17-7-12-26(29(43)38-21-22-13-15-25(41)16-14-22)39-30(44)28(23-8-3-1-4-9-23)24-10-5-2-6-11-24;3-2(4,5)1(6)7/h1-6,8-11,13-16,26,28,41H,7,12,17-21H2,(H,35,42)(H,38,43)(H,39,44)(H4,34,36,37,40,45);(H,6,7)/t26-;/m1./s1

Standard InChI Key:  HUKHNHCRQZFHAS-UFTMZEDQSA-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: 680.60

Molecular Weight (Monoisotopic): 679.2118

AlogP: 2.23

#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: 8.98

CX LogP: 1.55

CX LogD: 0.44

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.06

Np Likeness Score: -0.34

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