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

ID: ALA4647930

Chembl Id: CHEMBL4647930

PubChem CID: 156020511

Max Phase: Preclinical

Molecular Formula: C25H32N10O5

Molecular Weight: 552.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)Cc2cn(CCc3ccccc3)nn2)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C25H32N10O5/c26-17(25(38)39)7-8-33(10-16-11-34(32-31-16)9-6-15-4-2-1-3-5-15)12-18-20(36)21(37)24(40-18)35-14-30-19-22(27)28-13-29-23(19)35/h1-5,11,13-14,17-18,20-21,24,36-37H,6-10,12,26H2,(H,38,39)(H2,27,28,29)/t17-,18+,20+,21+,24+/m0/s1

Standard InChI Key:  OXSOFPMSKVUQBE-XCPBYIKRSA-N

Alternative Forms

1. Parent:

   

   ALA4647930

   ---

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: 552.60

Molecular Weight (Monoisotopic): 552.2557

AlogP: -0.83

#Rotatable Bonds: 12

Polar Surface Area: 216.58

Molecular Species: ZWITTERION

HBA: 14

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.47

CX Basic pKa: 9.19

CX LogP: -2.83

CX LogD: -2.83

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.15

Np Likeness Score: -0.18

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