ID: ALA70368

Max Phase: Preclinical

Molecular Formula: C24H26N2O4

Molecular Weight: 406.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)CCCCn1c2c(c3ccccc31)CCN(C(=O)c1ccc(O)cc1)C2

Standard InChI:  InChI=1S/C24H26N2O4/c1-30-23(28)8-4-5-14-26-21-7-3-2-6-19(21)20-13-15-25(16-22(20)26)24(29)17-9-11-18(27)12-10-17/h2-3,6-7,9-12,27H,4-5,8,13-16H2,1H3

Standard InChI Key:  UOKCHPKAWHMZFR-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: 406.48

Molecular Weight (Monoisotopic): 406.1893

AlogP: 3.89

#Rotatable Bonds: 6

Polar Surface Area: 71.77

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.46

CX Basic pKa:

CX LogP: 3.57

CX LogD: 3.53

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.50

Np Likeness Score: -0.56

References

1. Seefeld MA, Miller WH, Newlander KA, Burgess WJ, Payne DJ, Rittenhouse SF, Moore TD, DeWolf WE, Keller PM, Qiu X, Janson CA, Vaidya K, Fosberry AP, Smyth MG, Jaworski DD, Slater-Radosti C, Huffman WF..  (2001)  Inhibitors of bacterial enoyl acyl carrier protein reductase (FabI): 2,9-disubstituted 1,2,3,4-tetrahydropyrido[3,4-b]indoles as potential antibacterial agents.,  11  (17): [PMID:11527706] [10.1016/s0960-894x(01)00405-x]

Source

Source(1):

• Scientific Literature