ID: ALA4793146

Max Phase: Preclinical

Molecular Formula: C33H49N9O9

Molecular Weight: 715.81

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C33H49N9O9/c1-17-15-27(46)51-26-16-22(11-12-23(17)26)40-30(48)24(9-6-7-13-36-20(4)44)42-31(49)25(10-8-14-37-33(34)35)41-29(47)18(2)38-32(50)28(19(3)43)39-21(5)45/h11-12,15-16,18-19,24-25,28,43H,6-10,13-14H2,1-5H3,(H,36,44)(H,38,50)(H,39,45)(H,40,48)(H,41,47)(H,42,49)(H4,34,35,37)/t18-,19+,24-,25-,28-/m0/s1

Standard InChI Key:  QCBFFULMXDMKEY-SGLJRUTOSA-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: 715.81

Molecular Weight (Monoisotopic): 715.3653

AlogP: -1.03

#Rotatable Bonds: 19

Polar Surface Area: 286.94

Molecular Species: BASE

HBA: 10

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.73

CX Basic pKa: 13.16

CX LogP: -3.41

CX LogD: -5.09

Aromatic Rings: 2

Heavy Atoms: 51

QED Weighted: 0.04

Np Likeness Score: -0.12

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