ID: ALA4780319

Max Phase: Preclinical

Molecular Formula: C40H48N8O11

Molecular Weight: 816.87

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCNC(=O)CCC(=O)O)C(=O)Nc1ccc2c(C)cc(=O)oc2c1

Standard InChI:  InChI=1S/C40H48N8O11/c1-23-16-36(54)59-33-19-26(11-12-28(23)33)45-37(55)29(10-6-7-15-42-34(51)13-14-35(52)53)46-40(58)32(21-49)48-38(56)30(17-25-8-4-3-5-9-25)47-39(57)31(44-24(2)50)18-27-20-41-22-43-27/h3-5,8-9,11-12,16,19-20,22,29-32,49H,6-7,10,13-15,17-18,21H2,1-2H3,(H,41,43)(H,42,51)(H,44,50)(H,45,55)(H,46,58)(H,47,57)(H,48,56)(H,52,53)/t29-,30-,31-,32-/m0/s1

Standard InChI Key:  URIGWWCTLNBWKZ-YDPTYEFTSA-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: 816.87

Molecular Weight (Monoisotopic): 816.3443

AlogP: 0.35

#Rotatable Bonds: 22

Polar Surface Area: 291.02

Molecular Species: ACID

HBA: 11

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.46

CX Basic pKa: 6.74

CX LogP: -2.34

CX LogD: -3.02

Aromatic Rings: 4

Heavy Atoms: 59

QED Weighted: 0.04

Np Likeness Score: -0.31

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