ID: ALA1650578

Max Phase: Preclinical

Molecular Formula: C17H17N5

Molecular Weight: 291.36

Molecule Type: Small molecule

Representations

Synonyms (1): DB1192
Synonyms from Alternative Forms(1):

Canonical SMILES:  Cc1cc(C(=N)N)ccc1-c1cc2cc(C(=N)N)ccc2[nH]1

Standard InChI:  InChI=1S/C17H17N5/c1-9-6-10(16(18)19)2-4-13(9)15-8-12-7-11(17(20)21)3-5-14(12)22-15/h2-8,22H,1H3,(H3,18,19)(H3,20,21)

Standard InChI Key:  WMNOADXUDNUMIO-UHFFFAOYSA-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: 291.36

Molecular Weight (Monoisotopic): 291.1484

AlogP: 2.71

#Rotatable Bonds: 3

Polar Surface Area: 115.53

Molecular Species: BASE

HBA: 2

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 11.73

CX LogP: 1.99

CX LogD: -2.81

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.38

Np Likeness Score: -0.43

References

1. Gillingwater K, Kumar A, Anbazhagan M, Boykin DW, Tidwell RR, Brun R..  (2009)  In vivo investigations of selected diamidine compounds against Trypanosoma evansi using a mouse model.,  53  (12): [PMID:19786604] [10.1128/aac.00422-09]

2. Farahat AA, Kumar A, Say M, Wenzler T, Brun R, Paul A, Wilson WD, Boykin DW..  (2017)  Exploration of DAPI analogues: Synthesis, antitrypanosomal activity, DNA binding and fluorescence properties.,  128  [PMID:28152428] [10.1016/j.ejmech.2017.01.037]

Source

Source(1):

• Scientific Literature