ID: ALA3964945

Max Phase: Preclinical

Molecular Formula: C57H80N16O13

Molecular Weight: 1197.37

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](NC(=O)[C@H](CC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O

Standard InChI:  InChI=1S/C57H80N16O13/c1-30(2)24-41(49(80)65-39(18-13-23-62-55(60)61-7)48(79)66-40(47(59)78)27-35-29-63-38-17-12-11-16-37(35)38)69-56(86)73-72-52(83)43(25-33-14-9-8-10-15-33)67-53(84)46(31(3)74)70-50(81)44(28-45(58)77)68-54(85)57(5,6)71-51(82)42(64-32(4)75)26-34-19-21-36(76)22-20-34/h8-12,14-17,19-22,29-31,39-44,46,63,74,76H,13,18,23-28H2,1-7H3,(H2,58,77)(H2,59,78)(H,64,75)(H,65,80)(H,66,79)(H,67,84)(H,68,85)(H,70,81)(H,71,82)(H,72,83)(H3,60,61,62)(H2,69,73,86)/t31-,39+,40+,41+,42-,43+,44+,46+/m1/s1

Standard InChI Key:  KBARDLAXPIYZOH-LMMXIFMVSA-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: 1197.37

Molecular Weight (Monoisotopic): 1196.6091

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. Nishizawa N, Takatsu Y, Kumano S, Kiba A, Ban J, Tsutsumi S, Matsui H, Matsumoto SI, Yamaguchi M, Ikeda Y, Kusaka M, Ohtaki T, Itoh F, Asami T..  (2016)  Design and Synthesis of an Investigational Nonapeptide KISS1 Receptor (KISS1R) Agonist, Ac-d-Tyr-Hydroxyproline (Hyp)-Asn-Thr-Phe-azaGly-Leu-Arg(Me)-Trp-NH2 (TAK-448), with Highly Potent Testosterone-Suppressive Activity and Excellent Water Solubility.,  59  (19): [PMID:27589480] [10.1021/acs.jmedchem.6b00379]

Source

Source(1):

• Scientific Literature