N-tert-butylnodulisporamide

ID: ALA5276652

Chembl Id: CHEMBL5276652

Max Phase: Preclinical

Molecular Formula: C47H62N2O5

Molecular Weight: 735.02

Names and Identifiers

Canonical SMILES:  C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c24)C[C@@]1(C)C5CC[C@H]2[C@](C)(/C=C/C=C(\C)C(=O)NC(C)(C)C)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)C1[C@@H]3O

Standard InChI:  InChI=1S/C47H62N2O5/c1-24(2)37-40(52)35-34-26(28-22-43(7,8)54-44(9,10)36(28)39(34)51)21-27-33-29-16-17-31-45(11,19-14-15-25(3)41(53)48-42(4,5)6)32(50)18-20-46(31,12)47(29,13)23-30(33)49(37)38(27)35/h14-15,19,21-22,29,31-32,36-37,39,50-51H,1,16-18,20,23H2,2-13H3,(H,48,53)/b19-14+,25-15+/t29?,31-,32-,36?,37-,39+,45-,46-,47-/m0/s1

Standard InChI Key:  HBZXPUMJWITDBS-XSPUQHQHSA-N

Alternative Forms

1. Parent:

   

   ALA5276652

   ---

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: 735.02

Molecular Weight (Monoisotopic): 734.4659

AlogP: 9.23

#Rotatable Bonds: 4

Polar Surface Area: 100.79

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.38

CX Basic pKa: 0.01

CX LogP: 6.92

CX LogD: 6.87

Aromatic Rings: 2

Heavy Atoms: 54

QED Weighted: 0.17

Np Likeness Score: 2.18

References

1. Singh L, Singh K..  (2021)  Ivermectin: A Promising Therapeutic for Fighting Malaria. Current Status and Perspective.,  64  (14.0): [PMID:34242031] [10.1021/acs.jmedchem.1c00498]

Source

Source(1):

• Scientific Literature