ID: ALA4452826

Max Phase: Preclinical

Molecular Formula: C55H79FN3O8P

Molecular Weight: 960.22

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOP(=O)(OCC)C(Nc1ccc(CC(=O)NCCCCNC(=O)[C@@]2(C)CC[C@]3(C)CC[C@]4(C)C(=CC(=O)[C@@H]5[C@@]6(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]3C2)cc1)c1ccc(F)cc1

Standard InChI:  InChI=1S/C55H79FN3O8P/c1-11-65-68(64,66-12-2)48(38-17-19-39(56)20-18-38)59-40-21-15-37(16-22-40)33-46(62)57-31-13-14-32-58-49(63)52(7)28-27-51(6)29-30-54(9)41(42(51)35-52)34-43(61)47-53(8)25-24-45(67-36(3)60)50(4,5)44(53)23-26-55(47,54)10/h15-22,34,42,44-45,47-48,59H,11-14,23-33,35H2,1-10H3,(H,57,62)(H,58,63)/t42-,44-,45-,47+,48?,51+,52-,53-,54+,55+/m0/s1

Standard InChI Key:  CNOZBHRBLIHYBI-CLYCFIOUSA-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: 960.22

Molecular Weight (Monoisotopic): 959.5589

AlogP: 11.67

#Rotatable Bonds: 17

Polar Surface Area: 149.13

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.64

CX Basic pKa: 0.25

CX LogP: 9.88

CX LogD: 9.88

Aromatic Rings: 2

Heavy Atoms: 68

QED Weighted: 0.08

Np Likeness Score: 1.09

References

1. Jin L, Zhang B, Hua S, Ji M, Huang X, Huang R, Wang H..  (2018)  Glycyrrhetinic acid derivatives containing aminophosphonate ester species as multidrug resistance reversers that block the NF-κB pathway and cell proliferation.,  28  (23-24): [PMID:30528976] [10.1016/j.bmcl.2018.10.025]

Source

Source(1):

• Scientific Literature