ID: ALA5271662

Max Phase: Preclinical

Molecular Formula: C29H11Cl7N2O6

Molecular Weight: 731.59

Representations

Canonical SMILES:  O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(N(C(=O)c3c(Cl)cc(Cl)cc3Cl)C(=O)c3c(Cl)cc(Cl)cc3Cl)c(Cl)c1)C2=O

Standard InChI:  InChI=1S/C29H11Cl7N2O6/c30-12-6-18(33)23(19(34)7-12)27(41)38(28(42)24-20(35)8-13(31)9-21(24)36)22-4-2-14(10-17(22)32)37-25(39)15-3-1-11(29(43)44)5-16(15)26(37)40/h1-10H,(H,43,44)

Standard InChI Key:  UVJIIBHGVCKZJY-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 731.59

Molecular Weight (Monoisotopic): 727.8437

AlogP: 9.25

#Rotatable Bonds: 5

Polar Surface Area: 112.06

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.49

CX Basic pKa:

CX LogP: 9.04

CX LogD: 5.66

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.21

Np Likeness Score: -0.78

References

1. Fiorentino F, Mai A, Rotili D..  (2021)  Emerging Therapeutic Potential of SIRT6 Modulators.,  64  (14.0): [PMID:34213345] [10.1021/acs.jmedchem.1c00601]

Source

Source(1):

• Scientific Literature