ID: ALA3800423

Max Phase: Preclinical

Molecular Formula: C40H60Cl2F2N9O13P

Molecular Weight: 1014.85

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CCCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)Nc1cc(F)c(COP(N)(=O)N(CCCl)CCCl)c(F)c1)C1CCCCC1

Standard InChI:  InChI=1S/C40H60Cl2F2N9O13P/c1-22(47-39(63)31-18-25(55)19-53(31)33(57)8-5-9-34(58)59)36(60)50-30(20-54)38(62)51-35(23-6-3-2-4-7-23)40(64)49-29(10-11-32(45)56)37(61)48-24-16-27(43)26(28(44)17-24)21-66-67(46,65)52(14-12-41)15-13-42/h16-17,22-23,25,29-31,35,54-55H,2-15,18-21H2,1H3,(H2,45,56)(H2,46,65)(H,47,63)(H,48,61)(H,49,64)(H,50,60)(H,51,62)(H,58,59)/t22-,25+,29-,30-,31-,35-,67?/m0/s1

Standard InChI Key:  ZFPRXVFGPPXDSA-CQAUXZAQSA-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: 1014.85

Molecular Weight (Monoisotopic): 1013.3393

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. Wu X, Hu L..  (2016)  Design and synthesis of peptide conjugates of phosphoramide mustard as prodrugs activated by prostate-specific antigen.,  24  (12): [PMID:27156193] [10.1016/j.bmc.2016.04.035]

Source

Source(1):

• Scientific Literature