N8-(5-(diethylamino)pentan-2-yl)-2,3-di(thiophen-2-yl)pyrido[2,3-b]pyrazine-6,8-diamine

ID: ALA1926725

Chembl Id: CHEMBL1926725

PubChem CID: 57402791

Max Phase: Preclinical

Molecular Formula: C24H30N6S2

Molecular Weight: 466.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)CCCC(C)Nc1cc(N)nc2nc(-c3cccs3)c(-c3cccs3)nc12

Standard InChI:  InChI=1S/C24H30N6S2/c1-4-30(5-2)12-6-9-16(3)26-17-15-20(25)27-24-21(17)28-22(18-10-7-13-31-18)23(29-24)19-11-8-14-32-19/h7-8,10-11,13-16H,4-6,9,12H2,1-3H3,(H3,25,26,27,29)

Standard InChI Key:  NTPYCLUDUDQHIO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1926725

   N8-[4-(diethylamino)-1-methyl-butyl]-2,3-bis(2-thienyl)pyrido[2,3-b]pyrazine-6,8-diamine

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

Calculated Properties

Molecular Weight: 466.68

Molecular Weight (Monoisotopic): 466.1973

AlogP: 5.99

#Rotatable Bonds: 10

Polar Surface Area: 79.96

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.32

CX LogP: 4.99

CX LogD: 2.17

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.30

Np Likeness Score: -0.95

References

1. Mathew B, Srivastava S, Ross LJ, Suling WJ, White EL, Woolhiser LK, Lenaerts AJ, Reynolds RC..  (2011)  Novel pyridopyrazine and pyrimidothiazine derivatives as FtsZ inhibitors.,  19  (23): [PMID:22024272] [10.1016/j.bmc.2011.09.062]

Source

Source(1):

• Scientific Literature