ID: ALA3706404

Max Phase: Preclinical

Molecular Formula: C16H28N7O14P3S

Molecular Weight: 667.42

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C16H28N7O14P3S/c17-7(16(26)27)1-3-41-4-2-8(36-40(33,34)37-39(31,32)22-38(28,29)30)12-10(24)11(25)15(35-12)23-6-21-9-13(18)19-5-20-14(9)23/h5-8,10-12,15,24-25H,1-4,17H2,(H,26,27)(H,33,34)(H2,18,19,20)(H4,22,28,29,30,31,32)/t7?,8-,10+,11-,12-,15-/m1/s1

Standard InChI Key:  YSQBQFZXWAVDTE-GIWIQNKBSA-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: 667.42

Molecular Weight (Monoisotopic): 667.0628

AlogP: -1.76

#Rotatable Bonds: 15

Polar Surface Area: 345.25

Molecular Species: ZWITTERION

HBA: 16

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.32

CX Basic pKa: 9.50

CX LogP: -7.68

CX LogD: -14.92

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.07

Np Likeness Score: 0.87

References

1. Vrudhula VM, Kappler F, Afshar C, Ginell SL, Lessinger L, Hampton A..  (1989)  Approaches to isozyme-specific inhibitors. 16. A novel methyl-C5' covalent adduct of L-ethionine and beta,gamma-imido-ATP as a potent multisubstrate inhibitor of rat methionine adenosyltransferases.,  32  (4): [PMID:2784835] [10.1021/jm00124a026]

Source

Source(1):

• Scientific Literature