ID: ALA4226045

Max Phase: Preclinical

Molecular Formula: C24H22Cl2N2O3

Molecular Weight: 457.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)N2CCC(Nc3ccc(Cl)cc3)c3ccc(Cl)cc32)cc1OC

Standard InChI:  InChI=1S/C24H22Cl2N2O3/c1-30-22-10-3-15(13-23(22)31-2)24(29)28-12-11-20(19-9-6-17(26)14-21(19)28)27-18-7-4-16(25)5-8-18/h3-10,13-14,20,27H,11-12H2,1-2H3

Standard InChI Key:  YELZSYQKVOBWJQ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 457.36

Molecular Weight (Monoisotopic): 456.1007

AlogP: 6.21

#Rotatable Bonds: 5

Polar Surface Area: 50.80

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.32

CX LogP: 4.97

CX LogD: 4.97

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.49

Np Likeness Score: -1.04

References

1. Kojima T, Asano Y, Kurasawa O, Hirata Y, Iwamura N, Wong TT, Saito B, Tanaka Y, Arai R, Yonemori K, Miyamoto Y, Sagiya Y, Yaguchi M, Shibata S, Mizutani A, Sano O, Adachi R, Satomi Y, Hirayama M, Aoyama K, Hiura Y, Kiba A, Kitamura S, Imamura S..  (2018)  Discovery of novel serine palmitoyltransferase inhibitors as cancer therapeutic agents.,  26  (9): [PMID:29669694] [10.1016/j.bmc.2018.04.008]

Source

Source(1):

• Scientific Literature