ID: ALA3392207

Max Phase: Preclinical

Molecular Formula: C22H27ClN6O7S

Molecular Weight: 455.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[S+](CCCc1c[nH]c2ccccc12)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[O-][Cl+3]([O-])([O-])[O-]

Standard InChI:  InChI=1S/C22H27N6O3S.ClHO4/c1-32(8-4-5-13-9-24-15-7-3-2-6-14(13)15)10-16-18(29)19(30)22(31-16)28-12-27-17-20(23)25-11-26-21(17)28;2-1(3,4)5/h2-3,6-7,9,11-12,16,18-19,22,24,29-30H,4-5,8,10H2,1H3,(H2,23,25,26);(H,2,3,4,5)/q+1;/p-1/t16-,18-,19-,22-,32?;/m1./s1

Standard InChI Key:  KNCGBZKEWQUAOJ-FSNXTRALSA-M

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: 455.56

Molecular Weight (Monoisotopic): 455.1860

AlogP: 1.39

#Rotatable Bonds: 7

Polar Surface Area: 135.10

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.44

CX Basic pKa: 4.92

CX LogP: 0.54

CX LogD: 0.54

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.31

Np Likeness Score: 0.63

References

1. Benghiat E, Crooks PA..  (1983)  Multisubstrate adducts as potential inhibitors of S-adenosylmethionine dependent methylases: inhibition of indole N-methyltransferase by (5'-deoxyadenosyl)[3-(3-indolyl)prop-1-yl]methylsulfonium and (5'-deoxyadenosyl)[4-(3-indolyl)but-1-yl]methylsulfonium salts.,  26  (10): [PMID:6620306] [10.1021/jm00364a021]

Source

Source(1):

• Scientific Literature