ID: ALA1791416

Max Phase: Preclinical

Molecular Formula: C15H25N6O14P3S

Molecular Weight: 638.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(CP(=O)(O)OP(=O)(O)OP(=O)(O)O)SCCC(N)C(=O)O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C15H25N6O14P3S/c16-6(15(24)25)1-2-39-7(3-36(26,27)34-38(31,32)35-37(28,29)30)11-9(22)10(23)14(33-11)21-5-20-8-12(17)18-4-19-13(8)21/h4-7,9-11,14,22-23H,1-3,16H2,(H,24,25)(H,26,27)(H,31,32)(H2,17,18,19)(H2,28,29,30)/t6?,7?,9-,10+,11+,14+/m0/s1

Standard InChI Key:  DNDIEDJCTKJQLE-SGAZCIHWSA-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: 638.38

Molecular Weight (Monoisotopic): 638.0362

AlogP: -1.66

#Rotatable Bonds: 13

Polar Surface Area: 333.22

Molecular Species: ZWITTERION

HBA: 16

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.08

CX Basic pKa: 9.50

CX LogP: -8.25

CX LogD: -13.59

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.11

Np Likeness Score: 1.00

References

1. Kappler F, Hai TT, Cotter RJ, Hyver KJ, Hampton A..  (1986)  Isozyme-specific enzyme inhibitors. 11. L-homocysteine-ATP S-C5' covalent adducts as inhibitors of rat methionine adenosyltransferases.,  29  (6): [PMID:3486976] [10.1021/jm00156a022]

2. Kappler F, Hai TT, Cotter RJ, Hyver KJ, Hampton A..  (1986)  Isozyme-specific enzyme inhibitors. 11. L-homocysteine-ATP S-C5' covalent adducts as inhibitors of rat methionine adenosyltransferases.,  29  (6): [PMID:3486976] [10.1021/jm00156a022]

3. Vrudhula VM, Kappler F, Hampton A..  (1987)  Isozyme-specific enzyme inhibitors. 13. S-[5'(R)-[(N-triphosphoamino)methyl]adenosyl]-L-homocysteine, a potent inhibitor of rat methionine adenosyltransferases.,  30  (5): [PMID:3572977] [10.1021/jm00388a024]

4. Vrudhula VM, Kappler F, Hampton A..  (1987)  Isozyme-specific enzyme inhibitors. 13. S-[5'(R)-[(N-triphosphoamino)methyl]adenosyl]-L-homocysteine, a potent inhibitor of rat methionine adenosyltransferases.,  30  (5): [PMID:3572977] [10.1021/jm00388a024]

Source

Source(1):

• Scientific Literature