ID: ALA4785262

Max Phase: Preclinical

Molecular Formula: C33H46N6O11

Molecular Weight: 702.76

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C33H46N6O11/c1-18(2)13-24(39-33(49)25(17-40)36-20(4)41)31(47)35-16-28(43)38-23(7-5-6-12-34-27(42)10-11-29(44)45)32(48)37-21-8-9-22-19(3)14-30(46)50-26(22)15-21/h8-9,14-15,18,23-25,40H,5-7,10-13,16-17H2,1-4H3,(H,34,42)(H,35,47)(H,36,41)(H,37,48)(H,38,43)(H,39,49)(H,44,45)/t23-,24-,25-/m0/s1

Standard InChI Key:  QKNNOCYWQRABNG-SDHOMARFSA-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: 702.76

Molecular Weight (Monoisotopic): 702.3225

AlogP: -0.18

#Rotatable Bonds: 20

Polar Surface Area: 262.34

Molecular Species: ACID

HBA: 10

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.47

CX Basic pKa:

CX LogP: -1.68

CX LogD: -4.51

Aromatic Rings: 2

Heavy Atoms: 50

QED Weighted: 0.07

Np Likeness Score: -0.30

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