ID: ALA4762668

Max Phase: Preclinical

Molecular Formula: C35H42F3N7O7

Molecular Weight: 615.74

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C33H41N7O5.C2HF3O2/c1-23(41)35-20-9-21-37-33(45)40-32(34)36-19-8-14-28(30(43)38-22-24-15-17-27(42)18-16-24)39-31(44)29(25-10-4-2-5-11-25)26-12-6-3-7-13-26;3-2(4,5)1(6)7/h2-7,10-13,15-18,28-29,42H,8-9,14,19-22H2,1H3,(H,35,41)(H,38,43)(H,39,44)(H4,34,36,37,40,45);(H,6,7)/t28-;/m1./s1

Standard InChI Key:  QDSXZCXLJXFHQJ-LNLSOMNWSA-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: 615.74

Molecular Weight (Monoisotopic): 615.3169

AlogP: 2.25

#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: 9.08

CX LogP: 0.86

CX LogD: -0.29

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.08

Np Likeness Score: -0.30

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