ID: ALA4763629

Max Phase: Preclinical

Molecular Formula: C53H58F6N8O8

Molecular Weight: 822.05

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F

Standard InChI:  InChI=1S/C49H56N8O4.2C2HF3O2/c1-35-32-39(15-12-11-14-37-21-25-42(26-22-37)56(3)4)33-36(2)57(35)31-30-52-49(61)55-48(50)51-29-13-20-44(46(59)53-34-38-23-27-43(58)28-24-38)54-47(60)45(40-16-7-5-8-17-40)41-18-9-6-10-19-41;2*3-2(4,5)1(6)7/h5-12,14-19,21-28,32-33,44-45H,13,20,29-31,34H2,1-4H3,(H6-,50,51,52,53,54,55,58,59,60,61);2*(H,6,7)/t44-;;/m1../s1

Standard InChI Key:  ALFSTLSOVTTZSF-LVWMUUFCSA-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: 822.05

Molecular Weight (Monoisotopic): 821.4497

AlogP: 6.12

#Rotatable Bonds: 18

Polar Surface Area: 165.06

Molecular Species: BASE

HBA: 5

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 9.49

CX Basic pKa: 13.26

CX LogP: 0.75

CX LogD: -0.38

Aromatic Rings: 5

Heavy Atoms: 61

QED Weighted: 0.02

Np Likeness Score: -0.23

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