ID: ALA5203960

Max Phase: Preclinical

Molecular Formula: C30H22N4O5

Molecular Weight: 518.53

Representations

Canonical SMILES:  C[C@H](c1cc([C@@H](C)O)c2nc3cccc(C(=O)O)c3nc2c1)c1cccc2nc3c(C(=O)O)cccc3nc12

Standard InChI:  InChI=1S/C30H22N4O5/c1-14(17-6-3-9-21-25(17)31-22-10-4-7-18(29(36)37)26(22)32-21)16-12-20(15(2)35)28-24(13-16)34-27-19(30(38)39)8-5-11-23(27)33-28/h3-15,35H,1-2H3,(H,36,37)(H,38,39)/t14-,15-/m1/s1

Standard InChI Key:  PBFLNOXYFLYMBL-HUUCEWRRSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 518.53

Molecular Weight (Monoisotopic): 518.1590

AlogP: 5.48

#Rotatable Bonds: 5

Polar Surface Area: 146.39

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.38

CX Basic pKa: 0.66

CX LogP: 5.49

CX LogD: -1.14

Aromatic Rings: 6

Heavy Atoms: 39

QED Weighted: 0.25

Np Likeness Score: 0.05

References

1. Lee HS, Kang JS, Cho DY, Choi DK, Shin HJ..  (2022)  Isolation, Structure Determination, and Semisynthesis of Diphenazine Compounds from a Deep-Sea-Derived Strain of the Fungus Cystobasidium laryngis and Their Biological Activities.,  85  (4.0): [PMID:35302779] [10.1021/acs.jnatprod.1c00985]

Source

Source(1):

• Scientific Literature