ID: ALA4784442

Max Phase: Preclinical

Molecular Formula: C51H76N6O10S

Molecular Weight: 965.27

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)CCOCCOCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)N(C)C1=O)C2=O)C(=O)Nc1ccccc1

Standard InChI:  InChI=1S/C51H76N6O10S/c1-3-4-5-6-7-8-9-10-11-12-16-25-45(68)53-29-18-17-23-42(48(60)54-39-20-14-13-15-21-39)55-44(58)28-31-64-33-35-66-37-38-67-36-34-65-32-30-52-41-24-19-22-40-47(41)51(63)57(49(40)61)43-26-27-46(59)56(2)50(43)62/h13-15,19-22,24,42-43,52H,3-12,16-18,23,25-38H2,1-2H3,(H,53,68)(H,54,60)(H,55,58)/t42-,43?/m0/s1

Standard InChI Key:  CSHRLUDKPJRJIC-ZAGGQVEOSA-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: 965.27

Molecular Weight (Monoisotopic): 964.5344

AlogP: 7.21

#Rotatable Bonds: 37

Polar Surface Area: 193.94

Molecular Species: NEUTRAL

HBA: 12

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.19

CX Basic pKa: 1.29

CX LogP: 6.95

CX LogD: 6.95

Aromatic Rings: 2

Heavy Atoms: 68

QED Weighted: 0.03

Np Likeness Score: -0.57

References

1. Hong JY,Jing H,Price IR,Cao J,Bai JJ,Lin H.  (2020)  Simultaneous Inhibition of SIRT2 Deacetylase and Defatty-Acylase Activities via a PROTAC Strategy.,  11  (11): [PMID:33214845] [10.1021/acsmedchemlett.0c00423]

Source

Source(1):

• Scientific Literature