(3R,6R,9R,12S,13R)-3-(4-hydroxybenzyl)-9-isopropyl-6,12-dimethyl-13-propyl-1,4,7,10-tetraazacyclotridecane-2,5,8,11-tetraone

ID: ALA3621348

Chembl Id: CHEMBL3621348

PubChem CID: 101882814

Max Phase: Preclinical

Molecular Formula: C24H36N4O5

Molecular Weight: 460.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H]1C

Standard InChI:  InChI=1S/C24H36N4O5/c1-6-7-18-14(4)21(30)28-20(13(2)3)24(33)25-15(5)22(31)27-19(23(32)26-18)12-16-8-10-17(29)11-9-16/h8-11,13-15,18-20,29H,6-7,12H2,1-5H3,(H,25,33)(H,26,32)(H,27,31)(H,28,30)/t14-,15+,18+,19+,20+/m0/s1

Standard InChI Key:  ZXJJMJVADDJLMN-MZCHELMPSA-N

Alternative Forms

1. Parent:

   

   ALA3621348

   cyclo[D-Ala-D-Tyr-bAla(2S-Me,3R-Pr)-D-Val]

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: 460.58

Molecular Weight (Monoisotopic): 460.2686

AlogP: 1.00

#Rotatable Bonds: 5

Polar Surface Area: 136.63

Molecular Species: NEUTRAL

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.49

CX Basic pKa:

CX LogP: 1.69

CX LogD: 1.69

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.45

Np Likeness Score: 1.74

References

1. Villadsen JS, Kitir B, Wich K, Friis T, Madsen AS, Olsen CA.  (2014)  An azumamide C analogue without the zinc-binding functionality,  5  (12): [10.1039/C4MD00252K]

Source

Source(1):

• Scientific Literature