(S)-2-((S)-2-acetamido-3-(4-hydroxyphenyl)propanamido)-N1-((6S,9S,15S,18S,21S,24S)-1-amino-21-(2-amino-2-oxoethyl)-6-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamoyl)-15-benzyl-18-(hydroxymethyl)-1-imino-25-(1H-indol-3-yl)-9-isobutyl-8,11,14,17,20,23-hexaoxo-2,7,10,12,13,16,19,22-octaazapentacosan-24-yl)succinamide

ID: ALA3422411

Chembl Id: CHEMBL3422411

PubChem CID: 118735593

Max Phase: Preclinical

Molecular Formula: C64H84N18O16

Molecular Weight: 1361.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O

Standard InChI:  InChI=1S/C64H84N18O16/c1-33(2)24-45(56(91)73-43(14-9-23-70-63(68)69)55(90)74-44(54(67)89)25-36-15-19-39(85)20-16-36)80-64(98)82-81-62(97)47(26-35-10-5-4-6-11-35)75-61(96)51(32-83)79-60(95)50(30-53(66)88)78-58(93)48(28-38-31-71-42-13-8-7-12-41(38)42)76-59(94)49(29-52(65)87)77-57(92)46(72-34(3)84)27-37-17-21-40(86)22-18-37/h4-8,10-13,15-22,31,33,43-51,71,83,85-86H,9,14,23-30,32H2,1-3H3,(H2,65,87)(H2,66,88)(H2,67,89)(H,72,84)(H,73,91)(H,74,90)(H,75,96)(H,76,94)(H,77,92)(H,78,93)(H,79,95)(H,81,97)(H4,68,69,70)(H2,80,82,98)/t43-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1

Standard InChI Key:  ZTGYVJDCOVUOOB-ZTNWZYIDSA-N

Alternative Forms

1. Parent:

   

   ALA3422411

   ---

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

Calculated Properties

Molecular Weight: 1361.49

Molecular Weight (Monoisotopic): 1360.6313

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. Beltramo M, Robert V, Galibert M, Madinier JB, Marceau P, Dardente H, Decourt C, De Roux N, Lomet D, Delmas AF, Caraty A, Aucagne V..  (2015)  Rational design of triazololipopeptides analogs of kisspeptin inducing a long-lasting increase of gonadotropins.,  58  (8): [PMID:25811530] [10.1021/jm5019675]

Source

Source(1):

• Scientific Literature