ID: ALA4796535

Max Phase: Preclinical

Molecular Formula: C25H23NO6

Molecular Weight: 433.46

Molecule Type: Unknown

Representations

Canonical SMILES:  O=c1c2cc(O)c(O)cc2oc2cc(O)cc(OCCCCN3CCc4ccccc43)c12

Standard InChI:  InChI=1S/C25H23NO6/c27-16-11-22(31-10-4-3-8-26-9-7-15-5-1-2-6-18(15)26)24-23(12-16)32-21-14-20(29)19(28)13-17(21)25(24)30/h1-2,5-6,11-14,27-29H,3-4,7-10H2

Standard InChI Key:  TZJLQCDIHHBDFE-UHFFFAOYSA-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: 433.46

Molecular Weight (Monoisotopic): 433.1525

AlogP: 4.28

#Rotatable Bonds: 6

Polar Surface Area: 103.37

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.25

CX Basic pKa: 4.77

CX LogP: 4.42

CX LogD: 3.95

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.24

Np Likeness Score: 0.30

References

1. Jiang K,Gao B,Yu J,Jiang L,Niu A,Jia Y,Meng T,Zhou L,Wang J.  (2021)  Design, synthesis, and biological evaluation of 1,3,6,7-tetrahydroxyxanthone derivatives as phosphoglycerate mutase 1 inhibitors.,  36  [PMID:33513389] [10.1016/j.bmcl.2021.127820]

Source

Source(1):

• Scientific Literature