(2S)-2-[[(1S)-1-carboxy-6-[[4-[[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]methyl]cyclohexanecarbonyl]amino]hexyl]carbamoylamino]pentanedioic acid

ID: ALA5285989

Max Phase: Preclinical

Molecular Formula: C45H69N9O16

Molecular Weight: 992.09

Names and Identifiers

Canonical SMILES:  O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCCNC(=O)C1CCC(CNC(=O)c2ccc(CNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)cc2)CC1)C(=O)O)C(=O)O

Standard InChI:  InChI=1S/C45H69N9O16/c55-36(26-51-16-18-52(27-38(58)59)20-22-54(29-40(62)63)23-21-53(19-17-51)28-39(60)61)47-24-30-5-11-33(12-6-30)42(65)48-25-31-7-9-32(10-8-31)41(64)46-15-3-1-2-4-34(43(66)67)49-45(70)50-35(44(68)69)13-14-37(56)57/h5-6,11-12,31-32,34-35H,1-4,7-10,13-29H2,(H,46,64)(H,47,55)(H,48,65)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,66,67)(H,68,69)(H2,49,50,70)/t31?,32?,34-,35-/m0/s1

Standard InChI Key:  SZQLWNBZRQMKKX-HZHXRJKVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5285989

   ---

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: 992.09

Molecular Weight (Monoisotopic): 991.4862

AlogP: -0.94

#Rotatable Bonds: 27

Polar Surface Area: 365.19

Molecular Species: ZWITTERION

HBA: 14

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 25

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.25

CX Basic pKa: 8.97

CX LogP: -4.96

CX LogD: -20.36

Aromatic Rings: 1

Heavy Atoms: 70

QED Weighted: 0.05

Np Likeness Score: -0.64

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