(S)-2-amino-4-((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)((1-benzylazetidin-3-yl)methyl)amino)butanoic acid

ID: ALA4649421

Chembl Id: CHEMBL4649421

PubChem CID: 156022037

Max Phase: Preclinical

Molecular Formula: C25H34N8O5

Molecular Weight: 526.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)CC2CN(Cc3ccccc3)C2)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C25H34N8O5/c26-17(25(36)37)6-7-31(9-16-10-32(11-16)8-15-4-2-1-3-5-15)12-18-20(34)21(35)24(38-18)33-14-30-19-22(27)28-13-29-23(19)33/h1-5,13-14,16-18,20-21,24,34-35H,6-12,26H2,(H,36,37)(H2,27,28,29)/t17-,18+,20+,21+,24+/m0/s1

Standard InChI Key:  RSWJWQUYPRQBFS-XCPBYIKRSA-N

Alternative Forms

1. Parent:

   

   ALA4649421

   ---

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: 526.60

Molecular Weight (Monoisotopic): 526.2652

AlogP: -0.74

#Rotatable Bonds: 11

Polar Surface Area: 189.11

Molecular Species: ZWITTERION

HBA: 12

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 2.75

CX Basic pKa: 9.19

CX LogP: -3.35

CX LogD: -3.91

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.21

Np Likeness Score: 0.16

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