ID: ALA4762309

Max Phase: Preclinical

Molecular Formula: C43H66N8O9

Molecular Weight: 839.05

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(C)=O)C(=O)Nc1ccc2c(C)cc(=O)oc2c1

Standard InChI:  InChI=1S/C43H66N8O9/c1-4-5-6-7-8-9-10-19-38(54)46-23-14-12-17-32(40(56)48-30-20-21-31-28(2)25-39(55)60-36(31)26-30)49-41(57)33(16-11-13-22-44)50-42(58)35-18-15-24-51(35)43(59)34(27-37(45)53)47-29(3)52/h20-21,25-26,32-35H,4-19,22-24,27,44H2,1-3H3,(H2,45,53)(H,46,54)(H,47,52)(H,48,56)(H,49,57)(H,50,58)/t32-,33-,34-,35-/m0/s1

Standard InChI Key:  ZBPUZOHCVYCHGA-BBACVFHCSA-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: 839.05

Molecular Weight (Monoisotopic): 838.4953

AlogP: 2.94

#Rotatable Bonds: 27

Polar Surface Area: 265.13

Molecular Species: BASE

HBA: 10

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.80

CX Basic pKa: 10.19

CX LogP: 1.37

CX LogD: -1.24

Aromatic Rings: 2

Heavy Atoms: 60

QED Weighted: 0.05

Np Likeness Score: -0.32

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