(7S,9S)-7-[[(1S,3R,4aS,9S,9aR,10aS)-9-methoxy-1-methyl-3,4,4a,6,7,9,9a,10a-octahydro-1H-pyrano[1,2]oxazolo[3,4-b][1,4]oxazin-3-yl]oxy]-9-[2-(dimethylamino)thiazol-4-yl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

ID: ALA4756044

PubChem CID: 162655409

Max Phase: Preclinical

Molecular Formula: C35H39N3O11S

Molecular Weight: 709.77

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(c1csc(N(C)C)n1)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1

Standard InChI:  InChI=1S/C35H39N3O11S/c1-15-31-18(38-9-10-46-33(45-5)32(38)49-31)11-22(47-15)48-20-13-35(43,21-14-50-34(36-21)37(2)3)12-17-24(20)30(42)26-25(28(17)40)27(39)16-7-6-8-19(44-4)23(16)29(26)41/h6-8,14-15,18,20,22,31-33,40,42-43H,9-13H2,1-5H3/t15-,18-,20-,22-,31+,32+,33-,35-/m0/s1

Standard InChI Key:  BWAJHUMNQUHBQA-QPRUFCKXSA-N

Molfile:  

 
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Alternative Forms

1. Parent:

   

   ALA4756044

   ---

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: 709.77

Molecular Weight (Monoisotopic): 709.2305

AlogP: 2.83

#Rotatable Bonds: 6

Polar Surface Area: 169.58

Molecular Species: NEUTRAL

HBA: 15

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.22

CX Basic pKa: 4.20

CX LogP: 5.44

CX LogD: 5.38

Aromatic Rings: 3

Heavy Atoms: 50

QED Weighted: 0.25

Np Likeness Score: 0.84

References

1. Holte D,Lyssikatos JP,Valdiosera AM,Swinney Z,Sisodiya V,Sandoval J,Lee C,Aujay MA,Tchelepi RB,Hamdy OM,Gu C,Lin B,Sarvaiya H,Pysz MA,Laysang A,Williams S,Jun Lee D,Holda MK,Purcell JW,Gavrilyuk J.  (2020)  Evaluation of PNU-159682 antibody drug conjugates (ADCs).,  30  (24): [PMID:33127540] [10.1016/j.bmcl.2020.127640]

Source

Source(1):

• Scientific Literature