Leucinostatin

ID: ALA4442858

Chembl Id: CHEMBL4442858

PubChem CID: 155516120

Max Phase: Preclinical

Molecular Formula: C62H111N11O13

Molecular Weight: 1218.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(=O)C[C@@H](O)CC(C)C[C@H](NC(=O)[C@@H]1C[C@H](C)CN1C(=O)/C=C/[C@H](C)CC)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)N[C@@H](C)CN(C)C)[C@H](O)C(C)C

Standard InChI:  InChI=1S/C62H111N11O13/c1-21-38(9)23-24-49(77)73-33-40(11)31-47(73)55(82)66-46(30-39(10)29-43(75)32-42(74)22-2)53(80)68-50(51(78)37(7)8)56(83)70-61(15,16)58(85)67-44(27-35(3)4)52(79)65-45(28-36(5)6)54(81)69-62(17,18)59(86)71-60(13,14)57(84)63-26-25-48(76)64-41(12)34-72(19)20/h23-24,35-41,43-47,50-51,75,78H,21-22,25-34H2,1-20H3,(H,63,84)(H,64,76)(H,65,79)(H,66,82)(H,67,85)(H,68,80)(H,69,81)(H,70,83)(H,71,86)/b24-23+/t38-,39?,40+,41+,43+,44+,45+,46+,47+,50+,51-/m1/s1

Standard InChI Key:  FOAIGCPESMNWQP-VWNJYSMXSA-N

Alternative Forms

1. Parent:

   

   ALA4442858

   ---

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: 1218.63

Molecular Weight (Monoisotopic): 1217.8363

AlogP:

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HBA:

HBD:

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HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

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Np Likeness Score:

References

1. Narang R, Kumar R, Kalra S, Nayak SK, Khatik GL, Kumar GN, Sudhakar K, Singh SK..  (2019)  Recent advancements in mechanistic studies and structure activity relationship of FoF1 ATP synthase inhibitor as antimicrobial agent.,  182  [PMID:31493745] [10.1016/j.ejmech.2019.111644]

Source

Source(1):

• Scientific Literature