ID: ALA5280781

Max Phase: Preclinical

Molecular Formula: C124H194N26O50

Molecular Weight: 1424.52

Representations

Canonical SMILES:  NCCCC[C@H](NC(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O.NCCCC[C@H](NC(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O

Standard InChI:  InChI=1S/2C62H97N13O25/c2*63-24-8-6-13-40(66-48(77)20-19-46(61(98)99)75-33-31-73(37-53(86)87)29-27-72(36-52(84)85)28-30-74(32-34-75)38-54(88)89)56(91)69-45(35-39-11-3-1-4-12-39)58(93)68-42(17-22-50(80)81)57(92)67-41(16-21-49(78)79)55(90)65-26-9-2-5-15-47(76)64-25-10-7-14-43(59(94)95)70-62(100)71-44(60(96)97)18-23-51(82)83/h2*1,3-4,11-12,40-46H,2,5-10,13-38,63H2,(H,64,76)(H,65,90)(H,66,77)(H,67,92)(H,68,93)(H,69,91)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,94,95)(H,96,97)(H,98,99)(H2,70,71,100)/t2*40-,41-,42-,43-,44-,45+,46?/m00/s1

Standard InChI Key:  IRWWFNPAGBHQEZ-OKZCZXMESA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1424.52

Molecular Weight (Monoisotopic): 1423.6719

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. Petrov SA, Zyk NY, Machulkin AE, Beloglazkina EK, Majouga AG..  (2021)  PSMA-targeted low-molecular double conjugates for diagnostics and therapy.,  225  [PMID:34464875] [10.1016/j.ejmech.2021.113752]

Source

Source(1):

• Scientific Literature