Cruentaren B

ID: ALA5288331

Max Phase: Preclinical

Molecular Formula: C33H51NO8

Molecular Weight: 589.77

Names and Identifiers

Canonical SMILES:  CCC[C@H](O)[C@@H](C)C(=O)NC/C=C\C[C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)C/C=C\C[C@H](C)[C@H]1Cc2cc(OC)cc(O)c2C(=O)O1

Standard InChI:  InChI=1S/C33H51NO8/c1-7-12-26(35)23(5)32(39)34-16-11-10-14-21(3)31(38)22(4)27(36)15-9-8-13-20(2)29-18-24-17-25(41-6)19-28(37)30(24)33(40)42-29/h8-11,17,19-23,26-27,29,31,35-38H,7,12-16,18H2,1-6H3,(H,34,39)/b9-8-,11-10-/t20-,21+,22+,23+,26-,27-,29+,31+/m0/s1

Standard InChI Key:  MXMBYAYSVKOAKI-AUCOEVCUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5288331

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 589.77

Molecular Weight (Monoisotopic): 589.3615

AlogP: 4.31

#Rotatable Bonds: 17

Polar Surface Area: 145.55

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.56

CX Basic pKa: ┄

CX LogP: 5.25

CX LogD: 5.25

Aromatic Rings: 1

Heavy Atoms: 42

QED Weighted: 0.13

Np Likeness Score: 1.83

References

1. Patel BA, D'Amico TL, Blagg BSJ..  (2020)  Natural products and other inhibitors of F₁F_O ATP synthase.,  207  [PMID:32942072] [10.1016/j.ejmech.2020.112779]

Source

Source(1):

• Scientific Literature