ID: ALA4648477

Max Phase: Preclinical

Molecular Formula: C22H20N6

Molecular Weight: 368.44

Molecule Type: Unknown

Representations

Canonical SMILES:  N=C(N)c1ccc(Nc2ccc(-c3cc4ccc(C(=N)N)cc4[nH]3)cc2)cc1

Standard InChI:  InChI=1S/C22H20N6/c23-21(24)14-5-9-18(10-6-14)27-17-7-3-13(4-8-17)19-11-15-1-2-16(22(25)26)12-20(15)28-19/h1-12,27-28H,(H3,23,24)(H3,25,26)

Standard InChI Key:  TZRXNWCLKYWDNH-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: 368.44

Molecular Weight (Monoisotopic): 368.1749

AlogP: 4.15

#Rotatable Bonds: 5

Polar Surface Area: 127.56

Molecular Species: BASE

HBA: 3

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 12.34

CX LogP: 2.92

CX LogD: -1.89

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.23

Np Likeness Score: -0.59

References

1. Brown DG, Shorter J, Wobst HJ..  (2020)  Emerging small-molecule therapeutic approaches for amyotrophic lateral sclerosis and frontotemporal dementia.,  30  (4): [PMID:31926785] [10.1016/j.bmcl.2019.126942]

2. Qian, Kun, Yan, Chunli, Su, Hairui, Dang, Tran, Zhou, Bo, Wang, Zhenyu, Zhao, Xinyang, Ivanov, Ivaylo, Ho, Meng-Chiao, Zheng, Y. George.  (2021)  Pharmacophore-based screening of diamidine small molecule inhibitors for protein arginine methyltransferases,  12  (1): [PMID:34046601] [10.1039/d0md00259c]

3. Zamani F, Suzuki T..  (2021)  Synthetic RNA Modulators in Drug Discovery.,  64  (11.0): [PMID:34060847] [10.1021/acs.jmedchem.1c00154]

Source

Source(1):

• Scientific Literature