ID: ALA2440924

Max Phase: Preclinical

Molecular Formula: C70H88N14O10

Molecular Weight: 1285.56

Molecule Type: Unknown

Representations

Canonical SMILES:  NCCN(CCNC(=O)CCCC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)CCNC(=O)CCCC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1

Standard InChI:  InChI=1S/C70H88N14O10/c71-39-44-84(45-42-74-59(87)27-13-29-61(89)82-69(72)76-40-15-25-57(65(91)78-47-49-31-35-55(85)36-32-49)80-67(93)63(51-17-5-1-6-18-51)52-19-7-2-8-20-52)46-43-75-60(88)28-14-30-62(90)83-70(73)77-41-16-26-58(66(92)79-48-50-33-37-56(86)38-34-50)81-68(94)64(53-21-9-3-10-22-53)54-23-11-4-12-24-54/h1-12,17-24,31-38,57-58,63-64,85-86H,13-16,25-30,39-48,71H2,(H,74,87)(H,75,88)(H,78,91)(H,79,92)(H,80,93)(H,81,94)(H3,72,76,82,89)(H3,73,77,83,90)/t57-,58-/m1/s1

Standard InChI Key:  VTTARGWCWRDOCN-YZCGSYMESA-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: 1285.56

Molecular Weight (Monoisotopic): 1284.6808

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Keller M, Kaske M, Holzammer T, Bernhardt G, Buschauer A..  (2013)  Dimeric argininamide-type neuropeptide Y receptor antagonists: chiral discrimination between Y1 and Y4 receptors.,  21  (21): [PMID:24074877] [10.1016/j.bmc.2013.08.065]

Source

Source(1):

• Scientific Literature