ID: ALA142828

Max Phase: Preclinical

Molecular Formula: C14H20N6O5S

Molecular Weight: 384.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncnc2c1ncn2C1OC(CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7?,9+,10+,13?/m0/s1

Standard InChI Key:  ZJUKTBDSGOFHSH-MMFIKTFOSA-N

Molecule Features

Natural Product: Yes

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: 384.42

Molecular Weight (Monoisotopic): 384.1216

AlogP: -1.44

#Rotatable Bonds: 7

Polar Surface Area: 182.63

Molecular Species: ZWITTERION

HBA: 11

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.81

CX Basic pKa: 9.50

CX LogP: -4.02

CX LogD: -4.03

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.35

Np Likeness Score: 0.83

References

1. Steere JA, Sampson PB, Honek JF..  (2002)  Synthesis of an alpha-aminophosphonate nucleoside as an inhibitor of S-adenosyl-L-homocysteine hydrolase.,  12  (3): [PMID:11814819] [10.1016/s0960-894x(01)00789-2]

2. Steere JA, Sampson PB, Honek JF..  (2002)  Synthesis of an alpha-aminophosphonate nucleoside as an inhibitor of S-adenosyl-L-homocysteine hydrolase.,  12  (3): [PMID:11814819] [10.1016/s0960-894x(01)00789-2]

Source

Source(1):

• Scientific Literature