ID: ALA4634658

Max Phase: Preclinical

Molecular Formula: C30H23NO10

Molecular Weight: 557.51

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)c1cc(OC)ccc1C4=O

Standard InChI:  InChI=1S/C30H23NO10/c1-28(38,26(36)27(37)40-3)30-19-8-6-4-5-7-9-20(33)29(30,41-30)17-13-18(32)21-22(23(17)31-19)25(35)16-12-14(39-2)10-11-15(16)24(21)34/h4-5,10-13,19-20,26,31-33,36,38H,1-3H3/b5-4-/t19-,20+,26-,28+,29-,30+/m0/s1

Standard InChI Key:  RSXKWDSDUVYSQA-UMGCSLAASA-N

Molecule Features

Natural Product: No

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: 557.51

Molecular Weight (Monoisotopic): 557.1322

AlogP: 0.16

#Rotatable Bonds: 4

Polar Surface Area: 175.15

Molecular Species: NEUTRAL

HBA: 11

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.87

CX Basic pKa:

CX LogP: 2.26

CX LogD: 2.24

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.13

Np Likeness Score: 1.64

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