ID: ALA2151653

Max Phase: Preclinical

Molecular Formula: C65H85N17O14

Molecular Weight: 1328.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C65H85N17O14/c1-36(2)27-47(58(90)73-45(19-12-26-72-64(70)71-3)57(89)74-46(55(69)87)30-37-13-6-4-7-14-37)80-65(96)82-81-63(95)49(31-38-15-8-5-9-16-38)77-62(94)52(35-83)79-61(93)51(34-54(68)86)78-59(91)48(32-40-20-23-41-17-10-11-18-42(41)28-40)76-60(92)50(33-53(67)85)75-56(88)44(66)29-39-21-24-43(84)25-22-39/h4-11,13-18,20-25,28,36,44-52,83-84H,12,19,26-27,29-35,66H2,1-3H3,(H2,67,85)(H2,68,86)(H2,69,87)(H,73,90)(H,74,89)(H,75,88)(H,76,92)(H,77,94)(H,78,91)(H,79,93)(H,81,95)(H3,70,71,72)(H2,80,82,96)/t44-,45+,46+,47+,48+,49+,50+,51+,52+/m1/s1

Standard InChI Key:  VZQWRKAHIZUTDA-JMQQQMJGSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1328.50

Molecular Weight (Monoisotopic): 1327.6462

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. Asami T, Nishizawa N, Ishibashi Y, Nishibori K, Nakayama M, Horikoshi Y, Matsumoto S, Yamaguchi M, Matsumoto H, Tarui N, Ohtaki T, Kitada C..  (2012)  Serum stability of selected decapeptide agonists of KISS1R using pseudopeptides.,  22  (20): [PMID:22975302] [10.1016/j.bmcl.2012.08.069]

Source

Source(1):

• Scientific Literature