ID: ALA5284952

Max Phase: Preclinical

Molecular Formula: C84H145N18O16+

Molecular Weight: 1663.19

Representations

Canonical SMILES:  CC[C@](C)(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@@H]1CCCCN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)CNC(=O)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(CC)NC(=O)[C@](C)(CC)NC(=O)[C@@H]1CCCCN1C(=O)C(C)(C)NC(=O)[C@@H]1CCCCN1C(C)=O)C(=O)N[C@@H](CC(C)C)CN1CCC[N+]2=C1CCC2

Standard InChI:  InChI=1S/C84H144N18O16/c1-23-82(20,73(114)88-56(46-51(4)5)50-99-42-33-41-98-40-32-37-64(98)99)94-67(108)58(48-53(8)9)89-65(106)54(10)87-71(112)78(12,13)92-69(110)60-35-27-30-44-101(60)77(118)81(18,19)96-72(113)79(14,15)91-63(105)49-86-62(104)38-39-85-66(107)57(47-52(6)7)90-74(115)83(21,24-2)97-75(116)84(22,25-3)95-70(111)61-36-28-31-45-102(61)76(117)80(16,17)93-68(109)59-34-26-29-43-100(59)55(11)103/h51-54,56-61H,23-50H2,1-22H3,(H12-,85,86,87,88,89,90,91,92,93,94,95,96,97,104,105,106,107,108,109,110,111,112,113,114,115,116)/p+1/t54-,56-,57-,58-,59-,60-,61-,82-,83-,84-/m0/s1

Standard InChI Key:  ZMWAWXUEXSENJI-XTLFDEQMSA-O

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

Properties

Molecular Weight: 1663.19

Molecular Weight (Monoisotopic): 1662.1080

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

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