5,5'-aminebis(3-hydroxy-1,8,8,9-tetramethyl-8,9-dihydro-4H-phenaleno[1,2-b]furan-4,6(5H)-dione)

ID: ALA450099

Chembl Id: CHEMBL450099

PubChem CID: 44559911

Max Phase: Preclinical

Molecular Formula: C38H33NO8

Molecular Weight: 631.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(O)c2c3c(cc4c(c13)OC(C)C4(C)C)C(=O)/C(=N\C1C(=O)c3cc4c(c5c(C)cc(O)c(c35)C1=O)OC(C)C4(C)C)C2=O

Standard InChI:  InChI=1S/C38H33NO8/c1-13-9-21(40)27-25-17(11-19-35(23(13)25)46-15(3)37(19,5)6)31(42)29(33(27)44)39-30-32(43)18-12-20-36(47-16(4)38(20,7)8)24-14(2)10-22(41)28(26(18)24)34(30)45/h9-12,15-16,29,40-41H,1-8H3/b39-30+

Standard InChI Key:  ZXZDKGDDONNRNS-DGTMVHHHSA-N

Alternative Forms

1. Parent:

   

   ALA450099

   3-hydroxy-5-[(3-hydroxy-1,8,8,9-tetramethyl-4,6-dioxo-9H-phenaleno[1,2-b]furan-5-yl)imino]-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-4,6-dione

Molecule Features

Natural Product: No

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

Calculated Properties

Molecular Weight: 631.68

Molecular Weight (Monoisotopic): 631.2206

AlogP: 6.41

#Rotatable Bonds: 1

Polar Surface Area: 139.56

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.54

CX Basic pKa: ┄

CX LogP: 8.59

CX LogD: 8.32

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.23

Np Likeness Score: 1.12

References

1. Gamble WR, Gloer JB, Scott JA, Malloch D..  (1995)  Polytolypin, a new antifungal triterpenoid from the coprophilous fungus Polytolypa hystricis.,  58  (12): [PMID:8691217] [10.1021/np50126a034]

Source

Source(1):

• Scientific Literature