ID: ALA5199483

Max Phase: Preclinical

Molecular Formula: C17H25N5O2

Molecular Weight: 331.42

Representations

Canonical SMILES:  CCCCCCN(C)CCn1cc(-c2cc(C(=O)O)ccn2)nn1

Standard InChI:  InChI=1S/C17H25N5O2/c1-3-4-5-6-9-21(2)10-11-22-13-16(19-20-22)15-12-14(17(23)24)7-8-18-15/h7-8,12-13H,3-6,9-11H2,1-2H3,(H,23,24)

Standard InChI Key:  CSYJKVLAIVFBBK-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: 331.42

Molecular Weight (Monoisotopic): 331.2008

AlogP: 2.55

#Rotatable Bonds: 10

Polar Surface Area: 84.14

Molecular Species: ZWITTERION

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.58

CX Basic pKa: 9.12

CX LogP: 0.38

CX LogD: 0.37

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.67

Np Likeness Score: -1.22

References

1. He X, Zhang H, Zhang Y, Ye Y, Wang S, Bai R, Xie T, Ye XY..  (2022)  Drug discovery of histone lysine demethylases (KDMs) inhibitors (progress from 2018 to present).,  231  [PMID:35101649] [10.1016/j.ejmech.2022.114143]

Source

Source(1):

• Scientific Literature