ID: ALA4754217

Max Phase: Preclinical

Molecular Formula: C40H62N6O10

Molecular Weight: 786.97

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C40H62N6O10/c1-6-8-9-10-11-12-13-17-34(50)41-20-15-14-16-30(37(52)43-28-18-19-29-26(4)21-35(51)56-33(29)22-28)44-40(55)36(25(3)7-2)46-39(54)32(24-48)45-38(53)31(23-47)42-27(5)49/h18-19,21-22,25,30-32,36,47-48H,6-17,20,23-24H2,1-5H3,(H,41,50)(H,42,49)(H,43,52)(H,44,55)(H,45,53)(H,46,54)/t25-,30-,31-,32-,36-/m0/s1

Standard InChI Key:  MUULSILYLAVWER-PMKJXMQSSA-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: 786.97

Molecular Weight (Monoisotopic): 786.4527

AlogP: 2.46

#Rotatable Bonds: 26

Polar Surface Area: 245.27

Molecular Species: BASE

HBA: 10

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.46

CX Basic pKa: 20.04

CX LogP: 1.91

CX LogD: 1.91

Aromatic Rings: 2

Heavy Atoms: 56

QED Weighted: 0.05

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