(S)-2-amino-4-((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(2-aminoethyl)amino)butanoic acid

ID: ALA4633905

Chembl Id: CHEMBL4633905

PubChem CID: 134129087

Max Phase: Preclinical

Molecular Formula: C16H26N8O5

Molecular Weight: 410.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C16H26N8O5/c17-2-4-23(3-1-8(18)16(27)28)5-9-11(25)12(26)15(29-9)24-7-22-10-13(19)20-6-21-14(10)24/h6-9,11-12,15,25-26H,1-5,17-18H2,(H,27,28)(H2,19,20,21)/t8-,9+,11+,12+,15+/m0/s1

Standard InChI Key:  RPXXFSOUEYJZLT-OPYVMVOTSA-N

Alternative Forms

1. Parent:

   

   ALA4633905

   ---

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

Calculated Properties

Molecular Weight: 410.44

Molecular Weight (Monoisotopic): 410.2026

AlogP: -2.91

#Rotatable Bonds: 9

Polar Surface Area: 211.89

Molecular Species: ZWITTERION

HBA: 12

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.71

CX Basic pKa: 9.59

CX LogP: -5.82

CX LogD: -7.05

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.25

Np Likeness Score: 0.77

References

1. Chern TR, Liu L, Petrunak E, Stuckey JA, Wang M, Bernard D, Zhou H, Lee S, Dou Y, Wang S..  (2020)  Discovery of Potent Small-Molecule Inhibitors of MLL Methyltransferase.,  11  (6): [PMID:32551023] [10.1021/acsmedchemlett.0c00229]

Source

Source(1):

• Scientific Literature