ID: ALA4761590

Max Phase: Preclinical

Molecular Formula: C44H69N9O10

Molecular Weight: 884.09

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C44H69N9O10/c1-6-7-8-9-10-11-12-18-37(55)47-21-14-13-16-32(40(59)50-30-19-20-31-28(4)24-39(58)63-36(31)25-30)51-41(60)33(17-15-22-48-44(45)46)52-42(61)34(23-27(2)3)53-43(62)35(26-38(56)57)49-29(5)54/h19-20,24-25,27,32-35H,6-18,21-23,26H2,1-5H3,(H,47,55)(H,49,54)(H,50,59)(H,51,60)(H,52,61)(H,53,62)(H,56,57)(H4,45,46,48)/t32-,33-,34-,35-/m0/s1

Standard InChI Key:  GPDDJTZKHSPRCZ-BBACVFHCSA-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: 884.09

Molecular Weight (Monoisotopic): 883.5167

AlogP: 3.21

#Rotatable Bonds: 30

Polar Surface Area: 304.01

Molecular Species: ZWITTERION

HBA: 10

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.24

CX Basic pKa: 11.53

CX LogP: 0.73

CX LogD: 0.73

Aromatic Rings: 2

Heavy Atoms: 63

QED Weighted: 0.02

Np Likeness Score: -0.06

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