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

ID: ALA3422511

Chembl Id: CHEMBL3422511

PubChem CID: 118735680

Max Phase: Preclinical

Molecular Formula: C70H94N18O16

Molecular Weight: 1443.63

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC(=O)NCCCC[C@H](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](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=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/C70H94N18O16/c1-38(2)29-52(65(100)83-50(18-12-28-77-70(74)75)63(98)84-51(61(73)96)30-42-19-23-45(91)24-20-42)81-60(95)37-79-62(97)53(31-41-13-6-5-7-14-41)85-64(99)49(17-10-11-27-76-39(3)89)82-68(103)56(34-58(71)93)88-67(102)55(33-44-36-78-48-16-9-8-15-47(44)48)86-69(104)57(35-59(72)94)87-66(101)54(80-40(4)90)32-43-21-25-46(92)26-22-43/h5-9,13-16,19-26,36,38,49-57,78,91-92H,10-12,17-18,27-35,37H2,1-4H3,(H2,71,93)(H2,72,94)(H2,73,96)(H,76,89)(H,79,97)(H,80,90)(H,81,95)(H,82,103)(H,83,100)(H,84,98)(H,85,99)(H,86,104)(H,87,101)(H,88,102)(H4,74,75,77)/t49-,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1

Standard InChI Key:  DGICTLYBQXKXJM-WIVDLTSQSA-N

Alternative Forms

1. Parent:

   

   ALA3422511

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1443.63

Molecular Weight (Monoisotopic): 1442.7095

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