(R)-1-(6-((S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-ylamino)-6-oxohexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-aminium

ID: ALA4476130

PubChem CID: 155538419

Max Phase: Preclinical

Molecular Formula: C28H34N6O3

Molecular Weight: 502.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCCCNC(=O)[C@H](N)Cc1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C28H34N6O3/c29-22(14-18-16-32-23-10-5-3-8-20(18)23)28(37)31-13-7-1-2-12-26(35)34-25(27(30)36)15-19-17-33-24-11-6-4-9-21(19)24/h3-6,8-11,16-17,22,25,32-33H,1-2,7,12-15,29H2,(H2,30,36)(H,31,37)(H,34,35)/t22-,25+/m1/s1

Standard InChI Key:  XMRDJJUAWBVRBY-RDGATRHJSA-N

Molfile:  

 
     RDKit          2D

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 37 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4476130

   ---

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: 502.62

Molecular Weight (Monoisotopic): 502.2692

AlogP: 2.41

#Rotatable Bonds: 13

Polar Surface Area: 158.89

Molecular Species: NEUTRAL

HBA: 4

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.74

CX Basic pKa: 7.96

CX LogP: 1.90

CX LogD: 1.23

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.16

Np Likeness Score: -0.14

References

1. Jain N, Friedman SH..  (2019)  Multiple weak intercalation as a strategy for the inhibition of polymerases.,  29  (3): [PMID:30579791] [10.1016/j.bmcl.2018.12.027]

Source

Source(1):

• Scientific Literature