(R)-1-((S)-4-amino-1-((R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-ylamino)-1,4-dioxobutan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-aminium

ID: ALA4534645

PubChem CID: 155547218

Max Phase: Preclinical

Molecular Formula: C26H29N7O4

Molecular Weight: 503.56

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H29N7O4/c27-18(9-14-12-30-19-7-3-1-5-16(14)19)25(36)33-22(11-23(28)34)26(37)32-21(24(29)35)10-15-13-31-20-8-4-2-6-17(15)20/h1-8,12-13,18,21-22,30-31H,9-11,27H2,(H2,28,34)(H2,29,35)(H,32,37)(H,33,36)/t18-,21-,22+/m1/s1

Standard InChI Key:  DMUCXJYHWJTTQK-QIJUGHKUSA-N

Molfile:  

 
     RDKit          2D

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 16 34  1  1
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 35 37  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4534645

   ---

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: 503.56

Molecular Weight (Monoisotopic): 503.2281

AlogP: 0.09

#Rotatable Bonds: 11

Polar Surface Area: 201.98

Molecular Species: NEUTRAL

HBA: 5

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.18

CX Basic pKa: 7.66

CX LogP: -0.40

CX LogD: -0.85

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.15

Np Likeness Score: 0.07

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