ID: ALA355250

Max Phase: Preclinical

Molecular Formula: C24H23N3O3

Molecular Weight: 401.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(C(=O)c2ccccn2)oc2cccc(OCCCNCc3cccnc3)c12

Standard InChI:  InChI=1S/C24H23N3O3/c1-17-22-20(29-14-6-12-26-16-18-7-5-11-25-15-18)9-4-10-21(22)30-24(17)23(28)19-8-2-3-13-27-19/h2-5,7-11,13,15,26H,6,12,14,16H2,1H3

Standard InChI Key:  KSMWRTSICDAGPU-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: 401.47

Molecular Weight (Monoisotopic): 401.1739

AlogP: 4.32

#Rotatable Bonds: 9

Polar Surface Area: 77.25

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.70

CX LogP: 3.24

CX LogD: 1.92

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.33

Np Likeness Score: -1.08

References

1. Kawasaki K, Masubuchi M, Morikami K, Sogabe S, Aoyama T, Ebiike H, Niizuma S, Hayase M, Fujii T, Sakata K, Shindoh H, Shiratori Y, Aoki Y, Ohtsuka T, Shimma N..  (2003)  Design and synthesis of novel benzofurans as a new class of antifungal agents targeting fungal N-myristoyltransferase. Part 3.,  13  (1): [PMID:12467623] [10.1016/s0960-894x(02)00844-2]

2. Wang W, Dong G, Gu J, Zhang Y, Wang S, Zhu S, Liu Y, Miao Z, Yao J, Zhang W, Sheng C.  (2013)  Structureactivity relationships of tetrahydrocarbazole derivatives as antifungal lead compounds,  4  (2): [10.1039/C2MD20211E]

Source

Source(1):

• Scientific Literature