(S)-3-(3-Aminopyrrolidin-1-carbonyl)-1-benzyl-4,11-dihydroxy-2-methyl-1H-naphtho[2,3-f]indole-5,10-dione

ID: ALA4784735

PubChem CID: 162665391

Max Phase: Preclinical

Molecular Formula: C29H25N3O5

Molecular Weight: 495.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(C(=O)N2CC[C@H](N)C2)c2c(O)c3c(c(O)c2n1Cc1ccccc1)C(=O)c1ccccc1C3=O

Standard InChI:  InChI=1S/C29H25N3O5/c1-15-20(29(37)31-12-11-17(30)14-31)21-24(32(15)13-16-7-3-2-4-8-16)28(36)23-22(27(21)35)25(33)18-9-5-6-10-19(18)26(23)34/h2-10,17,35-36H,11-14,30H2,1H3/t17-/m0/s1

Standard InChI Key:  MWBSMWQVWBSBIQ-KRWDZBQOSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4784735

   ---

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

Calculated Properties

Molecular Weight: 495.54

Molecular Weight (Monoisotopic): 495.1794

AlogP: 3.36

#Rotatable Bonds: 3

Polar Surface Area: 125.86

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.61

CX Basic pKa: 9.55

CX LogP: 3.38

CX LogD: 3.14

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.33

Np Likeness Score: -0.32

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