ID: ALA4867344

Max Phase: Preclinical

Molecular Formula: C36H22N2O10

Molecular Weight: 642.58

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)/C=C/c1c2c(c3c4c1c(O)nn4[C@@H]1c4c(cc(O)c5c4C(=O)c4cccc(O)c4-5)C(=O)[C@](C)(O3)[C@H]1O)-c1c(O)cccc1C2=O

Standard InChI:  InChI=1S/C36H22N2O10/c1-12(39)9-10-13-23-27(21-15(30(23)43)6-4-8-18(21)41)32-28-24(13)35(47)37-38(28)29-22-16(33(45)36(2,48-32)34(29)46)11-19(42)25-20-14(31(44)26(22)25)5-3-7-17(20)40/h3-11,29,34,40-42,46H,1-2H3,(H,37,47)/b10-9+/t29-,34+,36+/m1/s1

Standard InChI Key:  TYEQSOQUUMWRDI-ZOFKIYOKSA-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: 642.58

Molecular Weight (Monoisotopic): 642.1274

AlogP: 4.18

#Rotatable Bonds: 2

Polar Surface Area: 196.48

Molecular Species: ACID

HBA: 12

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.44

CX Basic pKa: 0.88

CX LogP: 4.29

CX LogD: 2.44

Aromatic Rings: 5

Heavy Atoms: 48

QED Weighted: 0.17

Np Likeness Score: 0.99

References

1. Huang C, Yang C, Zhang W, Zhang L, Zhu Y, Zhang C..  (2021)  Discovery of an Unexpected 1,4-Oxazepine-Linked seco-Fluostatin Heterodimer by Inactivation of the Oxidoreductase-Encoding Gene flsP.,  84  (8.0): [PMID:34384027] [10.1021/acs.jnatprod.1c00461]

Source

Source(1):

• Scientific Literature