ID: ALA1202794

Max Phase: Preclinical

Molecular Formula: C9H15Cl2N7

Molecular Weight: 219.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(=N\N=C(N)N)c1cc(C(=N)N)ccn1.Cl.Cl

Standard InChI:  InChI=1S/C9H13N7.2ClH/c1-5(15-16-9(12)13)7-4-6(8(10)11)2-3-14-7;;/h2-4H,1H3,(H3,10,11)(H4,12,13,16);2*1H/b15-5+;;

Standard InChI Key:  ONEZJRYHDUILKI-QFXPKLMUSA-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: 219.25

Molecular Weight (Monoisotopic): 219.1232

AlogP: -0.64

#Rotatable Bonds: 3

Polar Surface Area: 139.52

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.43

CX LogP: -1.56

CX LogD: -3.99

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.30

Np Likeness Score: -0.41

References

1. Stanek J, Caravatti G, Frei J, Furet P, Mett H, Schneider P, Regenass U..  (1993)  4-Amidinoindan-1-one 2'-amidinohydrazone: a new potent and selective inhibitor of S-Adenosylmethionine decarboxylase.,  36  (15): [PMID:8340919] [10.1021/jm00067a014]

Source

Source(1):

• Scientific Literature