(3S,7S)-28-((2S,3S,4S,6R)-3-hydroxy-2-methyl-6-((1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yloxy)tetrahydro-2H-pyran-4-ylamino)-5,13,25,28-tetraoxo-4,6,12,24-tetraazaoctacosane-1,3,7-tricarboxylic acid

ID: ALA4436650

Chembl Id: CHEMBL4436650

PubChem CID: 155512074

Max Phase: Preclinical

Molecular Formula: C54H73N5O21

Molecular Weight: 1128.19

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)CCC(=O)NCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)[C@H](O)[C@H](C)O1

Standard InChI:  InChI=1S/C54H73N5O21/c1-28-46(67)33(24-41(79-28)80-35-26-54(77,36(61)27-60)25-30-43(35)50(71)45-44(48(30)69)47(68)29-14-13-16-34(78-2)42(29)49(45)70)57-39(64)20-19-38(63)56-22-11-8-6-4-3-5-7-9-17-37(62)55-23-12-10-15-31(51(72)73)58-53(76)59-32(52(74)75)18-21-40(65)66/h13-14,16,28,31-33,35,41,46,60,67,69,71,77H,3-12,15,17-27H2,1-2H3,(H,55,62)(H,56,63)(H,57,64)(H,65,66)(H,72,73)(H,74,75)(H2,58,59,76)/t28-,31-,32-,33-,35-,41-,46+,54-/m0/s1

Standard InChI Key:  JQCWCNYGDOACGZ-WTUSBNOYSA-N

Alternative Forms

1. Parent:

   

   ALA4436650

   ---

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

Calculated Properties

Molecular Weight: 1128.19

Molecular Weight (Monoisotopic): 1127.4798

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. Ivanenkov YA, Machulkin AE, Garanina AS, Skvortsov DA, Uspenskaya AA, Deyneka EV, Trofimenko AV, Beloglazkina EK, Zyk NV, Koteliansky VE, Bezrukov DS, Aladinskaya AV, Vorobyeva NS, Puchinina MM, Riabykh GK, Sofronova AA, Malyshev AS, Majouga AG..  (2019)  Synthesis and biological evaluation of Doxorubicin-containing conjugate targeting PSMA.,  29  (10): [PMID:30904185] [10.1016/j.bmcl.2019.01.040]

Source

Source(1):

• Scientific Literature