ID: ALA4277776

Max Phase: Preclinical

Molecular Formula: C51H60BF2N8O6PS2

Molecular Weight: 1025.01

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSc1ccc(OP(=O)(Oc2ccc(SC)cc2)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)Cn2cc(-c3ccc(C4=C5C(C)=CC(C)=[N+]5[B-](F)(F)n5c(C)cc(C)c54)cc3)nn2)C(C)C)C(C)C)cc1

Standard InChI:  InChI=1S/C51H60BF2N8O6PS2/c1-30(2)46(51(65)60-25-11-12-43(60)49(64)56-50(31(3)4)69(66,67-38-17-21-40(70-9)22-18-38)68-39-19-23-41(71-10)24-20-39)55-44(63)29-59-28-42(57-58-59)36-13-15-37(16-14-36)45-47-32(5)26-34(7)61(47)52(53,54)62-35(8)27-33(6)48(45)62/h13-24,26-28,30-31,43,46,50H,11-12,25,29H2,1-10H3,(H,55,63)(H,56,64)/t43-,46-,50+/m0/s1

Standard InChI Key:  GELPKEKNUFROCT-DPYUZCOXSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1025.01

Molecular Weight (Monoisotopic): 1024.3876

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. Schulz-Fincke AC, Blaut M, Braune A, Gütschow M..  (2018)  A BODIPY-Tagged Phosphono Peptide as Activity-Based Probe for Human Leukocyte Elastase.,  9  (4): [PMID:29670698] [10.1021/acsmedchemlett.7b00533]

Source

Source(1):

• Scientific Literature