ID: ALA1794978

Max Phase: Preclinical

Molecular Formula: C22H30N10O6

Molecular Weight: 530.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncnc2c1ncn2C/C=C(/CO)[C@@H](O)CO.Nc1ncnc2c1ncn2C/C=C(\CO)[C@@H](O)CO

Standard InChI:  InChI=1S/2C11H15N5O3/c2*12-10-9-11(14-5-13-10)16(6-15-9)2-1-7(3-17)8(19)4-18/h2*1,5-6,8,17-19H,2-4H2,(H2,12,13,14)/b7-1+;7-1-/t2*8-/m00/s1

Standard InChI Key:  XHOUJFNNOJWATO-FTCWRNHXSA-N

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

Properties

Molecular Weight: 530.55

Molecular Weight (Monoisotopic): 530.2350

AlogP:

#Rotatable Bonds:

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Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Borcherding DR, Narayanan S, Hasobe M, McKee JG, Keller BT, Borchardt RT..  (1988)  Potential inhibitors of S-adenosylmethionine-dependent methyltransferases. 11. Molecular dissections of neplanocin A as potential inhibitors of S-adenosylhomocysteine hydrolase.,  31  (9): [PMID:3411600] [10.1021/jm00117a011]

Source

Source(1):

• Scientific Literature