ID: ALA4593854

Max Phase: Preclinical

Molecular Formula: C21H25ClN4O3

Molecular Weight: 416.91

Molecule Type: Unknown

Representations

Canonical SMILES:  NCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)CC1

Standard InChI:  InChI=1S/C21H25ClN4O3/c22-19-15-3-1-2-4-17(15)24-18-13-14(5-6-16(18)19)20(27)25-8-10-26(11-9-25)21(28)29-12-7-23/h5-6,13H,1-4,7-12,23H2

Standard InChI Key:  LNSAHDWBVOGEPC-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: 416.91

Molecular Weight (Monoisotopic): 416.1615

AlogP: 2.62

#Rotatable Bonds: 3

Polar Surface Area: 88.76

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.22

CX LogP: 2.26

CX LogD: 0.45

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.83

Np Likeness Score: -1.08

References

1. Huang C, Liew SS, Lin GR, Poulsen A, Ang MJY, Chia BCS, Chew SY, Kwek ZP, Wee JLK, Ong EH, Retna P, Baburajendran N, Li R, Yu W, Koh-Stenta X, Ngo A, Manesh S, Fulwood J, Ke Z, Chung HH, Sepramaniam S, Chew XH, Dinie N, Lee MA, Chew YS, Low CB, Pendharkar V, Manoharan V, Vuddagiri S, Sangthongpitag K, Joy J, Matter A, Hill J, Keller TH, Foo K..  (2019)  Discovery of Irreversible Inhibitors Targeting Histone Methyltransferase, SMYD3.,  10  (6): [PMID:31223458] [10.1021/acsmedchemlett.9b00170]

Source

Source(1):

• Scientific Literature