ID: ALA3422408

Max Phase: Preclinical

Molecular Formula: C66H85N19O15

Molecular Weight: 1384.52

Molecule Type: Small molecule

Representations

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)NCc1cn([C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)nn1

Standard InChI:  InChI=1S/C66H85N19O15/c1-35(2)24-54(65(100)76-46(14-9-23-72-66(70)71)59(94)77-47(57(69)92)25-38-15-19-42(88)20-16-38)85-33-41(83-84-85)32-74-58(93)48(26-37-10-5-4-6-11-37)78-64(99)53(34-86)82-63(98)52(30-56(68)91)81-61(96)50(28-40-31-73-45-13-8-7-12-44(40)45)79-62(97)51(29-55(67)90)80-60(95)49(75-36(3)87)27-39-17-21-43(89)22-18-39/h4-8,10-13,15-22,31,33,35,46-54,73,86,88-89H,9,14,23-30,32,34H2,1-3H3,(H2,67,90)(H2,68,91)(H2,69,92)(H,74,93)(H,75,87)(H,76,100)(H,77,94)(H,78,99)(H,79,97)(H,80,95)(H,81,96)(H,82,98)(H4,70,71,72)/t46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1

Standard InChI Key:  IPPHIXDEFHDNNJ-AIZAZPTRSA-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: 1384.52

Molecular Weight (Monoisotopic): 1383.6473

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