ID: ALA4867912

Max Phase: Preclinical

Molecular Formula: C9H13ClN4O

Molecular Weight: 228.68

Molecule Type: Unknown

Representations

Canonical SMILES:  Cn1ncc(N[C@@H]2CCNC2)c(Cl)c1=O

Standard InChI:  InChI=1S/C9H13ClN4O/c1-14-9(15)8(10)7(5-12-14)13-6-2-3-11-4-6/h5-6,11,13H,2-4H2,1H3/t6-/m1/s1

Standard InChI Key:  VEVITSUXBQZDFS-ZCFIWIBFSA-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: 228.68

Molecular Weight (Monoisotopic): 228.0778

AlogP: 0.21

#Rotatable Bonds: 2

Polar Surface Area: 58.95

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.12

CX LogP: -0.54

CX LogD: -3.14

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.76

Np Likeness Score: -1.53

References

1. Zahid H, Buchholz CR, Singh M, Ciccone MF, Chan A, Nithianantham S, Shi K, Aihara H, Fischer M, Schönbrunn E, Dos Santos CO, Landry JW, Pomerantz WCK..  (2021)  New Design Rules for Developing Potent Cell-Active Inhibitors of the Nucleosome Remodeling Factor (NURF) via BPTF Bromodomain Inhibition.,  64  (18.0): [PMID:34515477] [10.1021/acs.jmedchem.1c01294]

2. Lu T, Lu H, Duan Z, Wang J, Han J, Xiao S, Chen H, Jiang H, Chen Y, Yang F, Li Q, Chen D, Lin J, Li B, Jiang H, Chen K, Lu W, Lin H, Luo C..  (2021)  Discovery of High-Affinity Inhibitors of the BPTF Bromodomain.,  64  (16.0): [PMID:34375106] [10.1021/acs.jmedchem.1c00721]

Source

Source(1):

• Scientific Literature