ID: ALA2269543

Max Phase: Preclinical

Molecular Formula: C27H31NO10

Molecular Weight: 529.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)O)CC3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1

Standard InChI:  InChI=1S/C27H31NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10-11,14,16-17,22,29-30,32,34-35H,7-9,28H2,1-3H3/t10-,11?,14-,16?,17-,22+,27?/m0/s1

Standard InChI Key:  HJEZFVLKJYFNQW-KUYNGSBYSA-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: 529.54

Molecular Weight (Monoisotopic): 529.1948

AlogP: 0.82

#Rotatable Bonds: 4

Polar Surface Area: 189.00

Molecular Species: BASE

HBA: 11

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.20

CX Basic pKa: 9.39

CX LogP: 1.01

CX LogD: 0.35

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.26

Np Likeness Score: 1.70

References

1. Kim BS, Moon SS, Hwang BK..  (2000)  Structure elucidation and antifungal activity of an anthracycline antibiotic, daunomycin, isolated from Actinomadura roseola.,  48  (5): [PMID:10820108] [10.1021/jf990402u]

Source

Source(1):

• Scientific Literature