Latifolianine A

ID: ALA4551460

Chembl Id: CHEMBL4551460

PubChem CID: 155554987

Max Phase: Preclinical

Molecular Formula: C50H66N2O8

Molecular Weight: 823.08

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H]6OC([C@H]7[C@@H]8C[C@H]9c%10[nH]c%11ccccc%11c%10CCN9C(=O)C8=CO[C@@H]7C)OC[C@]6(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O

Standard InChI:  InChI=1S/C50H66N2O8/c1-27-13-19-49(44(55)56)21-20-46(4)33(41(49)48(27,6)57)11-12-36-45(3)17-15-38-50(25-53,37(45)14-18-47(36,46)5)26-59-43(60-38)39-28(2)58-24-32-31(39)23-35-40-30(16-22-52(35)42(32)54)29-9-7-8-10-34(29)51-40/h7-11,24,27-28,31,35-39,41,43,51,53,57H,12-23,25-26H2,1-6H3,(H,55,56)/t27-,28-,31-,35+,36-,37-,38+,39-,41-,43?,45-,46-,47-,48-,49+,50-/m1/s1

Standard InChI Key:  LCZVPHZDOMBTOO-IFGBZRKBSA-N

Alternative Forms

1. Parent:

   

   ALA4551460

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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: 823.08

Molecular Weight (Monoisotopic): 822.4819

AlogP: 8.08

#Rotatable Bonds: 3

Polar Surface Area: 141.55

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.64

CX Basic pKa: 0.05

CX LogP: 5.95

CX LogD: 3.26

Aromatic Rings: 2

Heavy Atoms: 60

QED Weighted: 0.23

Np Likeness Score: 2.48

References

1. Kezetas Bankeu JJ, Kenou Kagho DU, Fotsing Fongang YS, Kouipou Toghueo RM, Mba'ning BM, Tchouya Feuya GR, Boyom Fekam F, Tchouankeu JC, Ngouela SA, Sewald N, Lenta BN, Ali MS..  (2019)  Constituents from Nauclea latifolia with Anti-Haemophilus influenzae Type b Inhibitory Activities.,  82  (9): [PMID:31429278] [10.1021/acs.jnatprod.9b00463]

Source

Source(1):

• Scientific Literature