ID: ALA4799654

Max Phase: Preclinical

Molecular Formula: C22H19N3O5

Molecular Weight: 405.41

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1[nH]c2c(O)c3c(c(O)c2c1C(=O)N1CC[C@H](N)C1)C(=O)c1ccccc1C3=O

Standard InChI:  InChI=1S/C22H19N3O5/c1-9-13(22(30)25-7-6-10(23)8-25)14-17(24-9)21(29)16-15(20(14)28)18(26)11-4-2-3-5-12(11)19(16)27/h2-5,10,24,28-29H,6-8,23H2,1H3/t10-/m0/s1

Standard InChI Key:  WAQPMWBELPXNNM-JTQLQIEISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 405.41

Molecular Weight (Monoisotopic): 405.1325

AlogP: 1.84

#Rotatable Bonds: 1

Polar Surface Area: 136.72

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.65

CX Basic pKa: 9.00

CX LogP: 1.43

CX LogD: 1.17

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.36

Np Likeness Score: -0.14

References

1. Tikhomirov AS,Litvinova VA,Andreeva DV,Tsvetkov VB,Dezhenkova LG,Volodina YL,Kaluzhny DN,Treshalin ID,Schols D,Ramonova AA,Moisenovich MM,Shtil AA,Shchekotikhin AE.  (2020)  Amides of pyrrole- and thiophene-fused anthraquinone derivatives: A role of the heterocyclic core in antitumor properties.,  199  [PMID:32428792] [10.1016/j.ejmech.2020.112294]

Source

Source(1):

• Scientific Literature