ID: ALA2151644

Max Phase: Preclinical

Molecular Formula: C64H87N17O13

Molecular Weight: 1302.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)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/C64H87N17O13/c1-36(2)25-48(59(90)76-46(19-12-24-72-64(69)70-3)58(89)77-47(56(68)87)28-38-15-8-5-9-16-38)75-55(86)34-71-33-41(26-37-13-6-4-7-14-37)74-63(94)52(35-82)81-62(93)51(31-54(67)85)80-60(91)49(29-40-32-73-45-18-11-10-17-43(40)45)79-61(92)50(30-53(66)84)78-57(88)44(65)27-39-20-22-42(83)23-21-39/h4-11,13-18,20-23,32,36,41,44,46-52,71,73,82-83H,12,19,24-31,33-35,65H2,1-3H3,(H2,66,84)(H2,67,85)(H2,68,87)(H,74,94)(H,75,86)(H,76,90)(H,77,89)(H,78,88)(H,79,92)(H,80,91)(H,81,93)(H3,69,70,72)/t41-,44+,46-,47-,48-,49-,50-,51-,52-/m0/s1

Standard InChI Key:  OBVQYSLSVVSAFM-AUIFEIELSA-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: 1302.51

Molecular Weight (Monoisotopic): 1301.6669

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