ID: ALA5281651

Max Phase: Preclinical

Molecular Formula: C19H22N8O5

Molecular Weight: 442.44

Representations

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCCNC(=O)c2ccccn2)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C19H22N8O5/c20-15-11-16(25-8-24-15)27(9-26-11)19-13(29)12(28)14(32-19)18(31)23-7-3-6-22-17(30)10-4-1-2-5-21-10/h1-2,4-5,8-9,12-14,19,28-29H,3,6-7H2,(H,22,30)(H,23,31)(H2,20,24,25)/t12-,13+,14-,19+/m0/s1

Standard InChI Key:  LILMNYQDQBNGCW-SSHHRWTQSA-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: 442.44

Molecular Weight (Monoisotopic): 442.1713

AlogP: -1.64

#Rotatable Bonds: 7

Polar Surface Area: 190.40

Molecular Species: NEUTRAL

HBA: 11

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.39

CX Basic pKa: 4.92

CX LogP: -2.25

CX LogD: -2.25

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.27

Np Likeness Score: -0.11

References

1. Xu P, Ge R..  (2022)  Roles and drug development of METTL3 (methyltransferase-like 3) in anti-tumor therapy.,  230  [PMID:35063732] [10.1016/j.ejmech.2022.114118]

Source

Source(1):

• Scientific Literature