ID: ALA5282296

Max Phase: Preclinical

Molecular Formula: C16H23N7O4

Molecular Weight: 377.41

Representations

Canonical SMILES:  CN1CCC(NC(=O)[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1

Standard InChI:  InChI=1S/C16H23N7O4/c1-22-4-2-8(3-5-22)21-15(26)12-10(24)11(25)16(27-12)23-7-20-9-13(17)18-6-19-14(9)23/h6-8,10-12,16,24-25H,2-5H2,1H3,(H,21,26)(H2,17,18,19)/t10-,11+,12-,16+/m0/s1

Standard InChI Key:  ROJYDYHGBJZLCS-MEQWQQMJSA-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: 377.41

Molecular Weight (Monoisotopic): 377.1812

AlogP: -1.76

#Rotatable Bonds: 3

Polar Surface Area: 151.65

Molecular Species: BASE

HBA: 10

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.39

CX Basic pKa: 8.57

CX LogP: -2.33

CX LogD: -3.53

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.49

Np Likeness Score: 0.20

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