KT-5720

ID: ALA608532

Chembl Id: CHEMBL608532

PubChem CID: 9850141

Max Phase: Preclinical

Molecular Formula: C32H31N3O5

Molecular Weight: 537.62

Molecule Type: Small molecule

Names and Identifiers

Synonyms: KT-5720 | KT-5720 | CHEMBL608532|KT-5720|SCHEMBL24393927|BDBM50325982|PD020147|Hexyl (15S,16R,18R)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate

Canonical SMILES:  CCCCCCOC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4

Standard InChI:  InChI=1S/C32H31N3O5/c1-3-4-5-10-15-39-30(37)32(38)16-23-34-21-13-8-6-11-18(21)25-26-20(17-33-29(26)36)24-19-12-7-9-14-22(19)35(28(24)27(25)34)31(32,2)40-23/h6-9,11-14,23,38H,3-5,10,15-17H2,1-2H3,(H,33,36)/t23-,31+,32+/m1/s1

Standard InChI Key:  ZHEHVZXPFVXKEY-MWOZDUBJSA-N

Alternative Forms

1. Parent:

   

   ALA608532

   CID 9850141

Molecule Features

Natural Product: Yes

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: 537.62

Molecular Weight (Monoisotopic): 537.2264

AlogP: 5.61

#Rotatable Bonds: 6

Polar Surface Area: 94.72

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.71

CX Basic pKa: ┄

CX LogP: 5.70

CX LogD: 5.70

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.22

Np Likeness Score: 0.88

References

1. Bain J, Plater L, Elliott M, Shpiro N, Hastie CJ, McLauchlan H, Klevernic I, Arthur JS, Alessi DR, Cohen P..  (2007)  The selectivity of protein kinase inhibitors: a further update.,  408  (3): [PMID:17850214] [10.1042/bj20070797]

2. Davies SP, Reddy H, Caivano M, Cohen P..  (2000)  Specificity and mechanism of action of some commonly used protein kinase inhibitors.,  351  (1): [PMID:10998351] [10.1042/0264-6021:3510095]

3. Williams A, Sarkar S, Cuddon P, Ttofi EK, Saiki S, Siddiqi FH, Jahreiss L, Fleming A, Pask D, Goldsmith P, O'Kane CJ, Floto RA, Rubinsztein DC..  (2008)  Novel targets for Huntington's disease in an mTOR-independent autophagy pathway.,  4  (5): [PMID:18391949] [10.1038/nchembio.79]

Source

Source(1):

• Scientific Literature