(2-((5S,8S,10aR)-3-acetyl-8-((S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-ylcarbamoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocin-5-ylcarbamoyl)-1H-indol-5-yl)difluoromethylphosphonic acid

ID: ALA4796524

Chembl Id: CHEMBL4796524

PubChem CID: 162675356

Max Phase: Preclinical

Molecular Formula: C40H44N7O10P

Molecular Weight: 813.81

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(=O)P(=O)(O)O)ccc3[nH]2)C1

Standard InChI:  InChI=1S/C40H44N7O10P/c1-23(48)46-19-18-28-13-16-33(38(52)43-30(15-17-34(41)49)36(50)45-35(24-8-4-2-5-9-24)25-10-6-3-7-11-25)47(28)39(53)32(22-46)44-37(51)31-21-27-20-26(12-14-29(27)42-31)40(54)58(55,56)57/h2-12,14,20-21,28,30,32-33,35,42H,13,15-19,22H2,1H3,(H2,41,49)(H,43,52)(H,44,51)(H,45,50)(H2,55,56,57)/t28-,30+,32+,33+/m1/s1

Standard InChI Key:  CBDWACUWZACOQO-VUCLUUCHSA-N

Alternative Forms

1. Parent:

   

   ALA4796524

   ---

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: 813.81

Molecular Weight (Monoisotopic): 813.2887

AlogP: 1.85

#Rotatable Bonds: 13

Polar Surface Area: 261.40

Molecular Species: ACID

HBA: 8

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.02

CX Basic pKa: 1.02

CX LogP: -0.59

CX LogD: -4.22

Aromatic Rings: 4

Heavy Atoms: 58

QED Weighted: 0.10

Np Likeness Score: -0.61

References

1. Zhou H,Bai L,Xu R,McEachern D,Chinnaswamy K,Li R,Wen B,Wang M,Yang CY,Meagher JL,Sun D,Stuckey JA,Wang S.  (2021)  SD-91 as A Potent and Selective STAT3 Degrader Capable of Achieving Complete and Long-Lasting Tumor Regression.,  12  (6.0): [PMID:34141084] [10.1021/acsmedchemlett.1c00155]

Source

Source(1):

• Scientific Literature