ID: ALA1097292

Max Phase: Preclinical

Molecular Formula: C31H36N2O11

Molecular Weight: 612.63

Molecule Type: Small molecule

Representations

Synonyms (1): Isonovobiocin
Synonyms from Alternative Forms(1):

Canonical SMILES:  CO[C@@H]1[C@@H](O)[C@@H](OC(N)=O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C

Standard InChI:  InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-25(43-30(32)39)23(36)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26+,29+/m0/s1

Standard InChI Key:  AKKXFTZDFHPWAO-ONJQCEQUSA-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: 612.63

Molecular Weight (Monoisotopic): 612.2319

AlogP: 3.63

#Rotatable Bonds: 8

Polar Surface Area: 200.01

Molecular Species: ACID

HBA: 11

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 5.50

CX Basic pKa:

CX LogP: 3.26

CX LogD: 1.35

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.18

Np Likeness Score: 1.28

References

1. Cheenpracha S, Vidor NB, Yoshida WY, Davies J, Chang LC..  (2010)  Coumabiocins A-F, aminocoumarins from an organic extract of Streptomyces sp. L-4-4.,  73  (5): [PMID:20384319] [10.1021/np900843b]

Source

Source(1):

• Scientific Literature