ID: ALA149797

Max Phase: Preclinical

Molecular Formula: C17H19N9

Molecular Weight: 349.40

Molecule Type: Small molecule

Representations

Synonyms (1): CGP-40215
Synonyms from Alternative Forms(1):

Canonical SMILES:  N=C(N)c1cccc(/C=N/N=C(\N)N/N=C/c2cccc(C(=N)N)c2)c1

Standard InChI:  InChI=1S/C17H19N9/c18-15(19)13-5-1-3-11(7-13)9-23-25-17(22)26-24-10-12-4-2-6-14(8-12)16(20)21/h1-10H,(H3,18,19)(H3,20,21)(H3,22,25,26)/b23-9+,24-10+

Standard InChI Key:  NSHBIZYDZBQOQB-WDBPGAOMSA-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: 349.40

Molecular Weight (Monoisotopic): 349.1763

AlogP: 0.53

#Rotatable Bonds: 6

Polar Surface Area: 174.87

Molecular Species: BASE

HBA: 5

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.48

CX Basic pKa: 11.48

CX LogP: 0.55

CX LogD: -4.24

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.25

Np Likeness Score: -0.77

References

1. Dardonville C, Brun R..  (2004)  Bisguanidine, bis(2-aminoimidazoline), and polyamine derivatives as potent and selective chemotherapeutic agents against Trypanosoma brucei rhodesiense. Synthesis and in vitro evaluation.,  47  (9): [PMID:15084128] [10.1021/jm031024u]

2. Stanek J, Caravatti G, Capraro HG, Furet P, Mett H, Schneider P, Regenass U..  (1993)  S-adenosylmethionine decarboxylase inhibitors: new aryl and heteroaryl analogues of methylglyoxal bis(guanylhydrazone).,  36  (1): [PMID:8421290] [10.1021/jm00053a007]

Source

Source(1):

• Scientific Literature