(2S)-2-[[(1S)-1-carboxy-5-[[4-[[[3-(1-naphthyl)-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]methyl]cyclohexanecarbonyl]amino]pentyl]carbamoylamino]pentanedioic acid

ID: ALA5280483

Max Phase: Preclinical

Molecular Formula: C49H71N9O16

Molecular Weight: 1042.15

Names and Identifiers

Canonical SMILES:  O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)C1CCC(CNC(=O)C(Cc2cccc3ccccc23)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1)C(=O)O)C(=O)O

Standard InChI:  InChI=1S/C49H71N9O16/c59-40(28-55-18-20-56(29-42(62)63)22-24-58(31-44(66)67)25-23-57(21-19-55)30-43(64)65)52-39(26-35-8-5-7-33-6-1-2-9-36(33)35)46(69)51-27-32-11-13-34(14-12-32)45(68)50-17-4-3-10-37(47(70)71)53-49(74)54-38(48(72)73)15-16-41(60)61/h1-2,5-9,32,34,37-39H,3-4,10-31H2,(H,50,68)(H,51,69)(H,52,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,70,71)(H,72,73)(H2,53,54,74)/t32?,34?,37-,38-,39?/m0/s1

Standard InChI Key:  WHEUPHCZMLTJBT-UBMAMMLKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5280483

   ---

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

Calculated Properties

Molecular Weight: 1042.15

Molecular Weight (Monoisotopic): 1041.5019

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. Chia CSB..  (2023)  Novel PSMA-Targeting Radionuclide Peptidomimetics for Treating Prostate Cancer.,  14  (1.0): [PMID:36655127] [10.1021/acsmedchemlett.2c00510]

Source

Source(1):

• Scientific Literature