N-[(3R,6S,9S,12R)-6-ethyl-9-(3-guanidinopropyl)-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclohexadec-12-yl]-2-methyl-propanamide

ID: ALA4116915

PubChem CID: 137630583

Max Phase: Preclinical

Molecular Formula: C28H44N8O5

Molecular Weight: 572.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](NC(=O)C(C)C)CCCCNC(=O)[C@@H](c2ccccc2)NC1=O

Standard InChI:  InChI=1S/C28H44N8O5/c1-4-19-24(38)36-22(18-11-6-5-7-12-18)27(41)31-15-9-8-13-20(34-23(37)17(2)3)26(40)35-21(25(39)33-19)14-10-16-32-28(29)30/h5-7,11-12,17,19-22H,4,8-10,13-16H2,1-3H3,(H,31,41)(H,33,39)(H,34,37)(H,35,40)(H,36,38)(H4,29,30,32)/t19-,20+,21-,22+/m0/s1

Standard InChI Key:  PYARBFPEJRKODC-LNRXMEIDSA-N

Molfile:  

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M  END

Alternative Forms

1. Alternative Forms:

   

   ALA4116915

   ---

2. Parent:

   

   ALA4116915

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 572.71

Molecular Weight (Monoisotopic): 572.3435

AlogP: -0.07

#Rotatable Bonds: 8

Polar Surface Area: 207.40

Molecular Species: BASE

HBA: 6

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.66

CX Basic pKa: 12.26

CX LogP: -0.77

CX LogD: -2.62

Aromatic Rings: 1

Heavy Atoms: 41

QED Weighted: 0.12

Np Likeness Score: 0.37

References

1. Chen X, Xu J, Wang X, Long G, You Q, Guo X..  (2021)  Targeting WD Repeat-Containing Protein 5 (WDR5): A Medicinal Chemistry Perspective.,  64  (15.0): [PMID:34283608] [10.1021/acs.jmedchem.1c00037]

Source

Source(1):

• Scientific Literature