ID: ALA5182450

Max Phase: Preclinical

Molecular Formula: C24H39F2N3O5

Molecular Weight: 487.59

Representations

Canonical SMILES:  CCCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1

Standard InChI:  InChI=1S/C24H39F2N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(31)27-19-15-16-29(23(33)28-19)22-24(25,26)21(32)18(17-30)34-22/h15-16,18,21-22,30,32H,2-14,17H2,1H3,(H,27,28,31,33)/t18-,21-,22-/m1/s1

Standard InChI Key:  LOMJAVWRNQEMKZ-STZQEDGTSA-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: 487.59

Molecular Weight (Monoisotopic): 487.2858

AlogP: 4.16

#Rotatable Bonds: 16

Polar Surface Area: 113.68

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.14

CX Basic pKa:

CX LogP: 4.50

CX LogD: 4.50

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.30

Np Likeness Score: 0.23

References

1. Li Y, Liu Y, Chen Y, Wang K, Luan Y..  (2022)  Design, synthesis and antitumor activity study of a gemcitabine prodrug conjugated with a HDAC6 inhibitor.,  72  [PMID:35810950] [10.1016/j.bmcl.2022.128881]

Source

Source(1):

• Scientific Literature