ID: ALA5186617

Max Phase: Preclinical

Molecular Formula: C31H40N10O7

Molecular Weight: 664.72

Representations

Canonical SMILES:  COC(=O)c1cc(O)c2cc(NC(=O)NCCCCCCCNC(=N)NC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1

Standard InChI:  InChI=1S/C31H40N10O7/c1-47-29(45)18-11-17-7-8-19(13-20(17)21(42)12-18)40-31(46)35-10-6-4-2-3-5-9-34-30(33)36-14-22-24(43)25(44)28(48-22)41-16-39-23-26(32)37-15-38-27(23)41/h7-8,11-13,15-16,22,24-25,28,42-44H,2-6,9-10,14H2,1H3,(H2,32,37,38)(H3,33,34,36)(H2,35,40,46)/t22-,24-,25-,28-/m1/s1

Standard InChI Key:  GZLKEWKXXDOJMT-ZYWWQZICSA-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: 664.72

Molecular Weight (Monoisotopic): 664.3081

AlogP: 1.56

#Rotatable Bonds: 13

Polar Surface Area: 254.88

Molecular Species: BASE

HBA: 13

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.68

CX Basic pKa: 11.88

CX LogP: 0.99

CX LogD: -0.24

Aromatic Rings: 4

Heavy Atoms: 48

QED Weighted: 0.04

Np Likeness Score: 0.13

References

1. Iannelli G, Milite C, Marechal N, Cura V, Bonnefond L, Troffer-Charlier N, Feoli A, Rescigno D, Wang Y, Cipriano A, Viviano M, Bedford MT, Cavarelli J, Castellano S, Sbardella G..  (2022)  Turning Nonselective Inhibitors of Type I Protein Arginine Methyltransferases into Potent and Selective Inhibitors of Protein Arginine Methyltransferase 4 through a Deconstruction-Reconstruction and Fragment-Growing Approach.,  65  (17.0): [PMID:35482954] [10.1021/acs.jmedchem.2c00252]

Source

Source(1):

• Scientific Literature