ID: ALA5269659

Max Phase: Preclinical

Molecular Formula: C82H141N18O16+

Molecular Weight: 1635.14

Representations

Canonical SMILES:  CC[C@](C)(NC(=O)[C@@H]1CCCCN1C(=O)C(C)(C)NC(=O)[C@@H]1CCCCN1C(C)=O)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NCCC(=O)NCC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N1CCCC[C@H]1C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)CN1CCC[N+]2=C1CCC2

Standard InChI:  InChI=1S/C82H140N18O16/c1-23-82(22,93-68(109)59-34-26-29-43-100(59)74(115)80(18,19)92-66(107)57-32-24-27-41-98(57)53(9)101)73(114)95-78(14,15)71(112)88-55(45-50(4)5)64(105)83-37-36-60(102)84-47-61(103)89-79(16,17)72(113)94-81(20,21)75(116)99-42-28-25-33-58(99)67(108)91-76(10,11)69(110)85-52(8)63(104)87-56(46-51(6)7)65(106)90-77(12,13)70(111)86-54(44-49(2)3)48-97-40-31-39-96-38-30-35-62(96)97/h49-52,54-59H,23-48H2,1-22H3,(H12-,83,84,85,86,87,88,89,90,91,92,93,94,95,102,103,104,105,106,107,108,109,110,111,112,113,114)/p+1/t52-,54-,55-,56-,57-,58-,59-,82-/m0/s1

Standard InChI Key:  FPFAZFRKTAPJIC-TYMATEDWSA-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: 1635.14

Molecular Weight (Monoisotopic): 1634.0767

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