ID: ALA5291248

Max Phase: Preclinical

Molecular Formula: C81H139N18O16+

Molecular Weight: 1621.11

Representations

Canonical SMILES:  CC[C@](C)(NC(=O)[C@H](CC(C)C)NC(=O)CNC(=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)(C)NC(=O)C(C)(C)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/C81H138N18O16/c1-22-81(21,72(113)85-53(43-49(2)3)48-96-39-30-38-95-37-29-34-62(95)96)92-64(105)55(45-51(6)7)86-60(102)46-84-68(109)75(9,10)89-66(107)57-32-25-28-42-99(57)74(115)80(19,20)94-70(111)77(13,14)88-61(103)47-83-59(101)35-36-82-63(104)54(44-50(4)5)87-69(110)76(11,12)93-71(112)78(15,16)90-67(108)58-33-24-27-41-98(58)73(114)79(17,18)91-65(106)56-31-23-26-40-97(56)52(8)100/h49-51,53-58H,22-48H2,1-21H3,(H12-,82,83,84,85,86,87,88,89,90,91,92,93,94,101,102,103,104,105,106,107,108,109,110,111,112,113)/p+1/t53-,54-,55-,56-,57-,58-,81-/m0/s1

Standard InChI Key:  HNZKXCFCVMPHGN-BYXRWWRZSA-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: 1621.11

Molecular Weight (Monoisotopic): 1620.0611

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