ID: ALA4866086

Max Phase: Preclinical

Molecular Formula: C42H71N17O9

Molecular Weight: 958.14

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@@H]1CCCNC(=N)NC(=O)NCCCCNC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O

Standard InChI:  InChI=1S/C42H71N17O9/c1-24(2)22-31(38(67)56-28(9-6-20-51-40(46)47)36(65)57-30(34(43)63)23-25-11-13-26(60)14-12-25)58-37(66)29-10-7-21-52-41(48)59-42(68)53-18-4-3-17-49-32(61)15-16-33(62)54-27(35(64)55-29)8-5-19-50-39(44)45/h11-14,24,27-31,60H,3-10,15-23H2,1-2H3,(H2,43,63)(H,49,61)(H,54,62)(H,55,64)(H,56,67)(H,57,65)(H,58,66)(H4,44,45,50)(H4,46,47,51)(H4,48,52,53,59,68)/t27-,28-,29-,30-,31-/m0/s1

Standard InChI Key:  JBCDYUYFYHWGEC-QKUYTOGTSA-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: 958.14

Molecular Weight (Monoisotopic): 957.5621

AlogP: -3.29

#Rotatable Bonds: 19

Polar Surface Area: 438.73

Molecular Species: BASE

HBA: 12

HBD: 18

#RO5 Violations: 3

HBA (Lipinski): 26

HBD (Lipinski): 21

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.75

CX Basic pKa: 11.96

CX LogP: -5.59

CX LogD: -10.78

Aromatic Rings: 1

Heavy Atoms: 68

QED Weighted: 0.04

Np Likeness Score: 0.29

References

1. Konieczny A, Conrad M, Ertl FJ, Gleixner J, Gattor AO, Grätz L, Schmidt MF, Neu E, Horn AHC, Wifling D, Gmeiner P, Clark T, Sticht H, Keller M..  (2021)  N-Terminus to Arginine Side-Chain Cyclization of Linear Peptidic Neuropeptide Y Y₄ Receptor Ligands Results in Picomolar Binding Constants.,  64  (22.0): [PMID:34748345] [10.1021/acs.jmedchem.1c01574]

Source

Source(1):

• Scientific Literature