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

ID: ALA4636460

Chembl Id: CHEMBL4636460

PubChem CID: 156011223

Max Phase: Preclinical

Molecular Formula: C27H34N8O6

Molecular Weight: 566.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)CC2CN(Cc3coc4ccccc34)C2)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C27H34N8O6/c28-18(27(38)39)5-6-33(7-15-8-34(9-15)10-16-12-40-19-4-2-1-3-17(16)19)11-20-22(36)23(37)26(41-20)35-14-32-21-24(29)30-13-31-25(21)35/h1-4,12-15,18,20,22-23,26,36-37H,5-11,28H2,(H,38,39)(H2,29,30,31)/t18-,20+,22+,23+,26+/m0/s1

Standard InChI Key:  AMSVGXDFPHGXFJ-LXJLRBNVSA-N

Alternative Forms

1. Parent:

   

   ALA4636460

   ---

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: 566.62

Molecular Weight (Monoisotopic): 566.2601

AlogP: 0.01

#Rotatable Bonds: 11

Polar Surface Area: 202.25

Molecular Species: ZWITTERION

HBA: 13

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 2.75

CX Basic pKa: 9.19

CX LogP: -3.18

CX LogD: -3.69

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.16

Np Likeness Score: 0.20

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