ID: ALA3800316

Max Phase: Preclinical

Molecular Formula: C40H58Cl2F4N9O13P

Molecular Weight: 1050.83

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)Nc1c(F)c(F)c(COP(N)(=O)N(CCCl)CCCl)c(F)c1F)C1CCCCC1

Standard InChI:  InChI=1S/C40H58Cl2F4N9O13P/c1-20(49-39(65)26-16-22(57)17-55(26)28(59)8-5-9-29(60)61)36(62)51-25(18-56)38(64)52-34(21-6-3-2-4-7-21)40(66)50-24(10-11-27(47)58)37(63)53-35-32(45)30(43)23(31(44)33(35)46)19-68-69(48,67)54(14-12-41)15-13-42/h20-22,24-26,34,56-57H,2-19H2,1H3,(H2,47,58)(H2,48,67)(H,49,65)(H,50,66)(H,51,62)(H,52,64)(H,53,63)(H,60,61)/t20-,22+,24-,25-,26-,34-,69?/m0/s1

Standard InChI Key:  XMNNKLMDHOBTCU-KRUYCESSSA-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: 1050.83

Molecular Weight (Monoisotopic): 1049.3205

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