(S)-2-amino-4-(((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methylthio)-N-((5-phenyl-1H-pyrazol-3-yl)methyl)butanamide

ID: ALA3397332

Chembl Id: CHEMBL3397332

Max Phase: Preclinical

Molecular Formula: C24H29N9O4S

Molecular Weight: 539.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)NCc2cc(-c3ccccc3)[nH]n2)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C24H29N9O4S/c25-15(23(36)27-9-14-8-16(32-31-14)13-4-2-1-3-5-13)6-7-38-10-17-19(34)20(35)24(37-17)33-12-30-18-21(26)28-11-29-22(18)33/h1-5,8,11-12,15,17,19-20,24,34-35H,6-7,9-10,25H2,(H,27,36)(H,31,32)(H2,26,28,29)/t15-,17+,19+,20+,24+/m0/s1

Standard InChI Key:  RFDAVSSCZOJXSE-VQNOAORESA-N

Alternative Forms

1. Parent:

   

   ALA3397332

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 539.62

Molecular Weight (Monoisotopic): 539.2063

AlogP: 0.18

#Rotatable Bonds: 10

Polar Surface Area: 203.11

Molecular Species: NEUTRAL

HBA: 12

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.46

CX Basic pKa: 8.41

CX LogP: -0.67

CX LogD: -1.72

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.15

Np Likeness Score: -0.22

References

1. Kung PP, Huang B, Zehnder L, Tatlock J, Bingham P, Krivacic C, Gajiwala K, Diehl W, Yu X, Maegley KA..  (2015)  SAH derived potent and selective EZH2 inhibitors.,  25  (7): [PMID:25746813] [10.1016/j.bmcl.2015.02.017]

Source

Source(1):

• Scientific Literature