(S)-4,11-Diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl-4-(2-((2-carbamoyl-5-(6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)phenyl)amino)acetamido)piperidine-1-carboxylate

ID: ALA4534534

PubChem CID: 155546946

Max Phase: Preclinical

Molecular Formula: C47H47F3N8O9

Molecular Weight: 924.93

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1c2c(nc3ccc(OC(=O)N4CCC(NC(=O)CNc5cc(-n6nc(C(F)(F)F)c7c6CC(C)(C)CC7=O)ccc5C(N)=O)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC

Standard InChI:  InChI=1S/C47H47F3N8O9/c1-5-26-28-16-25(8-10-32(28)54-39-29(26)21-57-34(39)17-31-30(42(57)62)22-66-43(63)46(31,65)6-2)67-44(64)56-13-11-23(12-14-56)53-37(60)20-52-33-15-24(7-9-27(33)41(51)61)58-35-18-45(3,4)19-36(59)38(35)40(55-58)47(48,49)50/h7-10,15-17,23,52,65H,5-6,11-14,18-22H2,1-4H3,(H2,51,61)(H,53,60)/t46-/m0/s1

Standard InChI Key:  URSVIGHEPGDIND-DXQCBLCSSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4534534

   ---

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: 924.93

Molecular Weight (Monoisotopic): 924.3418

AlogP: 5.29

#Rotatable Bonds: 9

Polar Surface Area: 230.07

Molecular Species: NEUTRAL

HBA: 14

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.68

CX Basic pKa: 3.80

CX LogP: 3.59

CX LogD: 3.59

Aromatic Rings: 5

Heavy Atoms: 67

QED Weighted: 0.14

Np Likeness Score: -0.47

References

1. Zhu S, Shen Q, Gao Y, Wang L, Fang Y, Chen Y, Lu W..  (2020)  Design, Synthesis, and Biological Evaluation of HSP90 Inhibitor-SN38 Conjugates for Targeted Drug Accumulation.,  63  (10): [PMID:32352777] [10.1021/acs.jmedchem.0c00305]

Source

Source(1):

• Scientific Literature