ID: ALA4532980

Max Phase: Preclinical

Molecular Formula: C60H64F2N9O12P

Molecular Weight: 1172.19

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1C(=O)CCC(N2Cc3c(C#CCCCCCC(=O)N4CC[C@H]5CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c6ccccc6)c6ccccc6)N5C(=O)[C@@H](NC(=O)c5cc6cc(C(F)(F)P(=O)(O)O)ccc6[nH]5)C4)cccc3C2=O)C1=O

Standard InChI:  InChI=1S/C60H64F2N9O12P/c1-68-51(73)29-27-49(59(68)80)70-34-43-36(19-13-20-42(43)57(70)78)14-7-3-2-4-12-21-52(74)69-31-30-41-23-26-48(56(77)65-45(25-28-50(63)72)54(75)67-53(37-15-8-5-9-16-37)38-17-10-6-11-18-38)71(41)58(79)47(35-69)66-55(76)46-33-39-32-40(22-24-44(39)64-46)60(61,62)84(81,82)83/h5-6,8-11,13,15-20,22,24,32-33,41,45,47-49,53,64H,2-4,12,21,23,25-31,34-35H2,1H3,(H2,63,72)(H,65,77)(H,66,76)(H,67,75)(H2,81,82,83)/t41-,45+,47+,48+,49?/m1/s1

Standard InChI Key:  LCEHEBCFBFEIAS-NXYWATGJSA-N

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

Properties

Molecular Weight: 1172.19

Molecular Weight (Monoisotopic): 1171.4380

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. Zhou H, Bai L, Xu R, Zhao Y, Chen J, McEachern D, Chinnaswamy K, Wen B, Dai L, Kumar P, Yang CY, Liu Z, Wang M, Liu L, Meagher JL, Yi H, Sun D, Stuckey JA, Wang S..  (2019)  Structure-Based Discovery of SD-36 as a Potent, Selective, and Efficacious PROTAC Degrader of STAT3 Protein.,  62  (24): [PMID:31747516] [10.1021/acs.jmedchem.9b01530]

Source

Source(1):

• Scientific Literature