ID: ALA491841

Max Phase: Preclinical

Molecular Formula: C22H15N3O4

Molecular Weight: 385.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1[nH]c(C(=O)O)c(-c2c[nH]c3ccccc23)c1-c1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C22H15N3O4/c26-21(27)19-17(13-9-23-15-7-3-1-5-11(13)15)18(20(25-19)22(28)29)14-10-24-16-8-4-2-6-12(14)16/h1-10,23-25H,(H,26,27)(H,28,29)

Standard InChI Key:  FZDVNXHYGMEEDT-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 385.38

Molecular Weight (Monoisotopic): 385.1063

AlogP: 4.71

#Rotatable Bonds: 4

Polar Surface Area: 121.97

Molecular Species: ACID

HBA: 2

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.21

CX Basic pKa:

CX LogP: 3.70

CX LogD: -2.99

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.31

Np Likeness Score: 0.24

References

1. McArthur KA, Mitchell SS, Tsueng G, Rheingold A, White DJ, Grodberg J, Lam KS, Potts BC..  (2008)  Lynamicins A-E, chlorinated bisindole pyrrole antibiotics from a novel marine actinomycete.,  71  (10): [PMID:18842058] [10.1021/np800286d]

2. Arai MA, Masada A, Ohtsuka T, Kageyama R, Ishibashi M..  (2009)  The first Hes1 dimer inhibitors from natural products.,  19  (19): [PMID:19716294] [10.1016/j.bmcl.2009.07.146]

Source

Source(1):

• Scientific Literature