ID: ALA5271458

Max Phase: Preclinical

Molecular Formula: C96H123N25O12

Molecular Weight: 1819.20

Representations

Canonical SMILES:  C#CC(=O)NCCCCCC(=O)N(CCN(C)C(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)c1)CC(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N(CCCCN(C)C(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)c1)CC(=O)N(CCCN=[N+]=[N-])CC(N)=O

Standard InChI:  InChI=1S/C96H123N25O12/c1-12-84(123)99-38-15-13-14-27-87(126)120(52-47-113(8)86(125)29-21-54-133-74-26-19-24-68(56-74)91-102-76-35-31-70(58-80(76)106-91)93-104-78-37-33-72(60-82(78)108-93)118-50-45-111(6)46-51-118)62-88(127)114(9)64(2)94(129)115(10)65(3)95(130)116(11)66(4)96(131)121(63-89(128)119(61-83(97)122)42-22-39-100-109-98)41-17-16-40-112(7)85(124)28-20-53-132-73-25-18-23-67(55-73)90-101-75-34-30-69(57-79(75)105-90)92-103-77-36-32-71(59-81(77)107-92)117-48-43-110(5)44-49-117/h1,18-19,23-26,30-37,55-60,64-66H,13-17,20-22,27-29,38-54,61-63H2,2-11H3,(H2,97,122)(H,99,123)(H,101,105)(H,102,106)(H,103,107)(H,104,108)/t64-,65-,66-/m0/s1

Standard InChI Key:  XFBGGWUWLDYZKP-MHKGRQNNSA-N

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: 1819.20

Molecular Weight (Monoisotopic): 1817.9783

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. Zamani F, Suzuki T..  (2021)  Synthetic RNA Modulators in Drug Discovery.,  64  (11.0): [PMID:34060847] [10.1021/acs.jmedchem.1c00154]

Source

Source(1):

• Scientific Literature