ID: ALA3797733

Max Phase: Preclinical

Molecular Formula: C40H62Cl2N9O13P

Molecular Weight: 978.87

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)Nc1ccc(COP(N)(=O)N(CCCl)CCCl)cc1)C1CCCCC1

Standard InChI:  InChI=1S/C40H62Cl2N9O13P/c1-24(45-39(61)31-20-28(53)21-51(31)33(55)8-5-9-34(56)57)36(58)48-30(22-52)38(60)49-35(26-6-3-2-4-7-26)40(62)47-29(14-15-32(43)54)37(59)46-27-12-10-25(11-13-27)23-64-65(44,63)50(18-16-41)19-17-42/h10-13,24,26,28-31,35,52-53H,2-9,14-23H2,1H3,(H2,43,54)(H2,44,63)(H,45,61)(H,46,59)(H,47,62)(H,48,58)(H,49,60)(H,56,57)/t24-,28+,29-,30-,31-,35-,65?/m0/s1

Standard InChI Key:  IYFBAXSLBJBFAG-FIFUHNAGSA-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: 978.87

Molecular Weight (Monoisotopic): 977.3582

AlogP: 0.00

#Rotatable Bonds: 27

Polar Surface Area: 342.22

Molecular Species: ACID

HBA: 12

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 22

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.09

CX Basic pKa:

CX LogP: -2.79

CX LogD: -5.90

Aromatic Rings: 1

Heavy Atoms: 65

QED Weighted: 0.04

Np Likeness Score: -0.24

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