ID: ALA5206067

Max Phase: Preclinical

Molecular Formula: C88H74N8O16

Molecular Weight: 1499.60

Representations

Canonical SMILES:  COC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1ccc(-c2c3nc(c(-c4ccc(-c5c(C(=O)OC)c(C)nc(C)c5C(=O)OC)cc4)c4ccc([nH]4)c(-c4ccc(-c5c(C(=O)OC)c(C)nc(C)c5C(=O)OC)cc4)c4nc(c(-c5ccc(-c6c(C(=O)OC)c(C)nc(C)c6C(=O)OC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1

Standard InChI:  InChI=1S/C88H74N8O16/c1-41-65(81(97)105-9)77(66(42(2)89-41)82(98)106-10)53-25-17-49(18-26-53)73-57-33-35-59(93-57)74(50-19-27-54(28-20-50)78-67(83(99)107-11)43(3)90-44(4)68(78)84(100)108-12)61-37-39-63(95-61)76(52-23-31-56(32-24-52)80-71(87(103)111-15)47(7)92-48(8)72(80)88(104)112-16)64-40-38-62(96-64)75(60-36-34-58(73)94-60)51-21-29-55(30-22-51)79-69(85(101)109-13)45(5)91-46(6)70(79)86(102)110-14/h17-40,93,96H,1-16H3/b73-57-,73-58-,74-59-,74-61-,75-60-,75-62-,76-63-,76-64-

Standard InChI Key:  LYKOEKGPZZLHEU-GTFTZLNPSA-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: 1499.60

Molecular Weight (Monoisotopic): 1498.5223

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. Zattoni IF, Delabio LC, Dutra JP, Kita DH, Scheiffer G, Hembecker M, Pereira GDS, Moure VR, Valdameri G..  (2022)  Targeting breast cancer resistance protein (BCRP/ABCG2): Functional inhibitors and expression modulators.,  237  [PMID:35483322] [10.1016/j.ejmech.2022.114346]

Source

Source(1):

• Scientific Literature