ID: ALA4758099

Max Phase: Preclinical

Molecular Formula: C36H44N6O11

Molecular Weight: 736.78

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)Nc1ccc2c(C)cc(=O)oc2c1

Standard InChI:  InChI=1S/C36H44N6O11/c1-20-15-32(48)53-30-17-24(12-13-25(20)30)39-33(49)26(11-7-8-14-37-21(2)44)40-36(52)29(19-43)42-34(50)27(16-23-9-5-4-6-10-23)41-35(51)28(18-31(46)47)38-22(3)45/h4-6,9-10,12-13,15,17,26-29,43H,7-8,11,14,16,18-19H2,1-3H3,(H,37,44)(H,38,45)(H,39,49)(H,40,52)(H,41,51)(H,42,50)(H,46,47)/t26-,27-,28-,29-/m0/s1

Standard InChI Key:  FOVCVYVZTXOZBG-DZUOILHNSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 736.78

Molecular Weight (Monoisotopic): 736.3068

AlogP: 0.02

#Rotatable Bonds: 19

Polar Surface Area: 262.34

Molecular Species: ACID

HBA: 10

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.06

CX Basic pKa:

CX LogP: -1.17

CX LogD: -4.30

Aromatic Rings: 3

Heavy Atoms: 53

QED Weighted: 0.06

Np Likeness Score: -0.17

References

1. Yang LL,Wang HL,Yan YH,Liu S,Yu ZJ,Huang MY,Luo Y,Zheng X,Yu Y,Li GB.  (2020)  Sensitive fluorogenic substrates for sirtuin deacylase inhibitor discovery.,  192  [PMID:32163813] [10.1016/j.ejmech.2020.112201]

Source

Source(1):

• Scientific Literature