ID: ALA5183099

Max Phase: Preclinical

Molecular Formula: C30H20N4O5

Molecular Weight: 516.51

Representations

Canonical SMILES:  CC(=O)c1cccc2nc3c(C(=O)O[C@H](C)c4cccc5nc6c(C(=O)O)cccc6nc45)cccc3nc12

Standard InChI:  InChI=1S/C30H20N4O5/c1-15(35)17-7-3-11-21-25(17)31-24-14-6-10-20(28(24)34-21)30(38)39-16(2)18-8-4-12-22-26(18)32-23-13-5-9-19(29(36)37)27(23)33-22/h3-14,16H,1-2H3,(H,36,37)/t16-/m1/s1

Standard InChI Key:  KQUMSFVCDPDOOL-MRXNPFEDSA-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: 516.51

Molecular Weight (Monoisotopic): 516.1434

AlogP: 5.70

#Rotatable Bonds: 5

Polar Surface Area: 132.23

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.67

CX Basic pKa:

CX LogP: 5.51

CX LogD: 2.19

Aromatic Rings: 6

Heavy Atoms: 39

QED Weighted: 0.17

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