ID: ALA5275304

Max Phase: Preclinical

Molecular Formula: C67H80Cl2N12O12

Molecular Weight: 1316.35

Representations

Canonical SMILES:  CC#CCn1c(N2CCC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCN(C)C(=O)CCc3cc(Cl)c(Oc4ccncc4C(=O)N4CCN(C5CC5)c5ccccc54)cc3Cl)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C

Standard InChI:  InChI=1S/C67H80Cl2N12O12/c1-5-6-25-80-62-63(76(4)67(86)81(65(62)85)45-59-71-46(2)50-13-7-8-14-54(50)73-59)74-66(80)77-24-11-12-48(44-77)72-60(82)22-29-87-31-33-89-35-37-91-39-40-92-38-36-90-34-32-88-30-28-75(3)61(83)20-17-47-41-53(69)58(42-52(47)68)93-57-21-23-70-43-51(57)64(84)79-27-26-78(49-18-19-49)55-15-9-10-16-56(55)79/h7-10,13-16,21,23,41-43,48-49H,11-12,17-20,22,24-40,44-45H2,1-4H3,(H,72,82)/t48-/m0/s1

Standard InChI Key:  WPRGPSZOCHIVLO-DYVQZXGMSA-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: 1316.35

Molecular Weight (Monoisotopic): 1314.5396

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. Dorel R, Wong AR, Crawford JJ..  (2023)  Trust Your Gut: Strategies and Tactics for Intestinally Restricted Drugs.,  14  (3): [PMID:36923921] [10.1021/acsmedchemlett.3c00001]

Source

Source(1):

• Scientific Literature