ID: ALA4796266

Max Phase: Preclinical

Molecular Formula: C41H60N6O13

Molecular Weight: 844.96

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C41H60N6O13/c1-5-6-7-8-9-10-11-15-33(50)42-20-13-12-14-29(38(56)44-27-16-17-28-24(2)21-36(55)60-32(28)22-27)45-40(58)31(23-35(53)54)46-41(59)37(25(3)48)47-39(57)30(43-26(4)49)18-19-34(51)52/h16-17,21-22,25,29-31,37,48H,5-15,18-20,23H2,1-4H3,(H,42,50)(H,43,49)(H,44,56)(H,45,58)(H,46,59)(H,47,57)(H,51,52)(H,53,54)/t25-,29+,30+,31+,37+/m1/s1

Standard InChI Key:  FBSNIVIJYZXFLM-UCPYUZBCSA-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: 844.96

Molecular Weight (Monoisotopic): 844.4218

AlogP: 2.15

#Rotatable Bonds: 28

Polar Surface Area: 299.64

Molecular Species: ACID

HBA: 11

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.68

CX Basic pKa: 3.88

CX LogP: 1.05

CX LogD: -5.27

Aromatic Rings: 2

Heavy Atoms: 60

QED Weighted: 0.04

Np Likeness Score: -0.01

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