(3S,16aS)-3-isobutyl-5-isopentyl-10-(3-phenylpropyl)-2,3,5,6,9,10,14,15,16,16a-decahydropyrrolo[1,2-d][1,4,7,10]tetraazacyclotetradecine-1,4,11(12H)-trione

ID: ALA4756524

PubChem CID: 162655356

Max Phase: Preclinical

Molecular Formula: C31H48N4O3

Molecular Weight: 524.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)CCN1C/C=C/CN(CCCc2ccccc2)C(=O)CN2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C1=O

Standard InChI:  InChI=1S/C31H48N4O3/c1-24(2)16-21-34-18-9-8-17-33(19-10-14-26-12-6-5-7-13-26)29(36)23-35-20-11-15-28(35)30(37)32-27(31(34)38)22-25(3)4/h5-9,12-13,24-25,27-28H,10-11,14-23H2,1-4H3,(H,32,37)/b9-8+/t27-,28-/m0/s1

Standard InChI Key:  YAEVQSWRLOKZQK-MGCNUOKKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4756524

   ---

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: 524.75

Molecular Weight (Monoisotopic): 524.3726

AlogP: 3.89

#Rotatable Bonds: 9

Polar Surface Area: 72.96

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.66

CX Basic pKa: 7.10

CX LogP: 4.19

CX LogD: 4.01

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.50

Np Likeness Score: 0.17

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