ID: ALA4299607

Max Phase: Preclinical

Molecular Formula: C65H89N9O25

Molecular Weight: 1396.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CCCC(=O)O)C2CCCCC2)[C@@H](O)[C@@H](C)O1

Standard InChI:  InChI=1S/C65H89N9O25/c1-28(2)19-37(60(91)69-36-21-47(98-30(4)53(36)84)99-42-23-65(96,43(79)27-77)22-34-49(42)57(88)51-50(55(34)86)54(85)33-13-9-14-41(97-5)48(33)56(51)87)70-61(92)38(25-75)72-59(90)35(17-18-44(66)80)68-64(95)52(31-11-7-6-8-12-31)73-62(93)39(26-76)71-58(89)29(3)67-63(94)40-20-32(78)24-74(40)45(81)15-10-16-46(82)83/h9,13-14,28-32,35-40,42,47,52-53,75-78,84,86,88,96H,6-8,10-12,15-27H2,1-5H3,(H2,66,80)(H,67,94)(H,68,95)(H,69,91)(H,70,92)(H,71,89)(H,72,90)(H,73,93)(H,82,83)/t29-,30-,32-,35-,36-,37-,38-,39-,40+,42-,47-,52-,53+,65-/m1/s1

Standard InChI Key:  CZXGBIFEWYVYJY-YTPSGYSJSA-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: 1396.46

Molecular Weight (Monoisotopic): 1395.5970

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