ID: ALA4634930

Max Phase: Preclinical

Molecular Formula: C29H21NO10

Molecular Weight: 543.48

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(O)ccc1C4=O

Standard InChI:  InChI=1S/C29H21NO10/c1-27(38,25(36)26(37)39-2)29-18-7-5-3-4-6-8-19(33)28(29,40-29)16-12-17(32)20-21(22(16)30-18)24(35)15-11-13(31)9-10-14(15)23(20)34/h3-4,9-12,18-19,25,30-33,36,38H,1-2H3/b4-3-/t18-,19+,25-,27+,28-,29+/m0/s1

Standard InChI Key:  SRBWZZOBDMCFHB-XIQYBZFWSA-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: 543.48

Molecular Weight (Monoisotopic): 543.1165

AlogP: -0.15

#Rotatable Bonds: 3

Polar Surface Area: 186.15

Molecular Species: NEUTRAL

HBA: 11

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.24

CX Basic pKa:

CX LogP: 2.11

CX LogD: 1.72

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.11

Np Likeness Score: 1.85

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