ID: ALA4633528

Max Phase: Preclinical

Molecular Formula: C30H23NO11

Molecular Weight: 573.51

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)[C@H](O)[C@@](C)(O)[C@@]12O[C@]13c1cc(O)c4c(c1N[C@H]2C#C/C=C\C#C[C@H]3O)C(=O)c1c(ccc(OC)c1O)C4=O

Standard InChI:  InChI=1S/C30H23NO11/c1-28(39,26(37)27(38)41-3)30-17-8-6-4-5-7-9-18(33)29(30,42-30)14-12-15(32)20-21(22(14)31-17)25(36)19-13(23(20)34)10-11-16(40-2)24(19)35/h4-5,10-12,17-18,26,31-33,35,37,39H,1-3H3/b5-4-/t17-,18+,26-,28+,29-,30+/m0/s1

Standard InChI Key:  IEVSIHHPTPATHO-UOGOAWDKSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 573.51

Molecular Weight (Monoisotopic): 573.1271

AlogP: -0.14

#Rotatable Bonds: 4

Polar Surface Area: 195.38

Molecular Species: NEUTRAL

HBA: 12

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.50

CX Basic pKa:

CX LogP: 2.61

CX LogD: 2.57

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.10

Np Likeness Score: 1.87

References

1. Adhikari A, Teijaro CN, Yan X, Chang CY, Gui C, Liu YC, Crnovcic I, Yang D, Annaval T, Rader C, Shen B..  (2020)  Characterization of TnmH as an O-Methyltransferase Revealing Insights into Tiancimycin Biosynthesis and Enabling a Biocatalytic Strategy To Prepare Antibody-Tiancimycin Conjugates.,  63  (15): [PMID:32658465] [10.1021/acs.jmedchem.0c00799]

Source

Source(1):

• Scientific Literature