(3S,6S)-3-isobutyl-1-isopentyl-6-methyl-10-(3-phenylpropyl)-1,4,7,10-tetraazacyclotetradecane-2,5,9-trione

ID: ALA4792911

PubChem CID: 162671127

Max Phase: Preclinical

Molecular Formula: C29H48N4O3

Molecular Weight: 500.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)CCN1CCCCN(CCCc2ccccc2)C(=O)CN[C@@H](C)C(=O)N[C@@H](CC(C)C)C1=O

Standard InChI:  InChI=1S/C29H48N4O3/c1-22(2)15-19-33-17-10-9-16-32(18-11-14-25-12-7-6-8-13-25)27(34)21-30-24(5)28(35)31-26(29(33)36)20-23(3)4/h6-8,12-13,22-24,26,30H,9-11,14-21H2,1-5H3,(H,31,35)/t24-,26-/m0/s1

Standard InChI Key:  FMWHHXCOTYMPNH-AHWVRZQESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4792911

   ---

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: 500.73

Molecular Weight (Monoisotopic): 500.3726

AlogP: 3.63

#Rotatable Bonds: 9

Polar Surface Area: 81.75

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.71

CX Basic pKa: 4.20

CX LogP: 3.80

CX LogD: 3.80

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.54

Np Likeness Score: 0.14

References

1. Shimizu T,Takahashi N,Huber VJ,Asawa Y,Ueda H,Yoshimori A,Muramatsu Y,Seimiya H,Kouji H,Nakamura H,Oguri H.  (2021)  Design and synthesis of 14 and 15-membered macrocyclic scaffolds exhibiting inhibitory activities of hypoxia-inducible factor 1α.,  30  [PMID:33360196] [10.1016/j.bmc.2020.115949]

Source

Source(1):

• Scientific Literature