ID: ALA4580852

Max Phase: Preclinical

Molecular Formula: C61H75ClN8O16S5

Molecular Weight: 1372.10

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOCCNC(=O)CCCCCC1(C)C(/C=C/C=C/C=C3/N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)=[N+](CCCS(=O)(=O)[O-])c3ccc(S(=O)(=O)O)cc31)c1nnc(C)n1-2

Standard InChI:  InChI=1S/C61H75ClN8O16S5/c1-40-41(2)87-59-56(40)57(43-18-20-44(62)21-19-43)65-49(58-67-66-42(3)70(58)59)39-55(72)64-28-32-86-34-33-85-31-27-63-54(71)17-11-8-12-26-61(6)48-38-46(91(82,83)84)23-25-51(48)69(30-14-36-89(76,77)78)53(61)16-10-7-9-15-52-60(4,5)47-37-45(90(79,80)81)22-24-50(47)68(52)29-13-35-88(73,74)75/h7,9-10,15-16,18-25,37-38,49H,8,11-14,17,26-36,39H2,1-6H3,(H5-,63,64,71,72,73,74,75,76,77,78,79,80,81,82,83,84)/t49-,61?/m0/s1

Standard InChI Key:  GMNBZAPLLBMPMH-YUYUPMSPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1372.10

Molecular Weight (Monoisotopic): 1370.3593

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. Richardson PL, Marin VL, Koeniger SL, Baranczak A, Wilsbacher JL, Kovar PJ, Bacon-Trusk PE, Cheng M, Hopkins TA, Haman ST, Vasudevan A..  (2019)  Controlling cellular distribution of drugs with permeability modifying moieties.,  10  (6): [PMID:31303996] [10.1039/C8MD00412A]

Source

Source(1):

• Scientific Literature