2,2'-((6S,10R,13S,16S,19S,22S,26R,29S,31aR,36aS)-13,22-dibenzyl-6,29-bis(3-guanidinopropyl)-10,26-di(naphthalen-1-yl)-5,8,12,15,18,21,24,28,31,36-decaoxohexatriacontahydrodipyrrolo[1,2-d:1',2'-g][1,4,7,10,13,17,20,23,26,29]decaazacyclodotriacontine-16,19-diyl)diacetic acid

ID: ALA4861037

PubChem CID: 164614792

Max Phase: Preclinical

Molecular Formula: C74H88N16O14

Molecular Weight: 1425.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)NCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@H](c2cccc3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C[C@H](c2cccc3ccccc23)NC1=O

Standard InChI:  InChI=1S/C74H88N16O14/c75-73(76)79-33-13-29-51-65(97)84-53(49-27-11-23-45-21-7-9-25-47(45)49)40-62(92)82-55(37-43-17-3-1-4-18-43)66(98)87-58(42-64(95)96)69(101)88-57(41-63(93)94)68(100)86-56(38-44-19-5-2-6-20-44)67(99)85-54(50-28-12-24-46-22-8-10-26-48(46)50)39-61(91)81-52(30-14-34-80-74(77)78)71(103)90-36-16-32-60(90)72(104)89-35-15-31-59(89)70(102)83-51/h1-12,17-28,51-60H,13-16,29-42H2,(H,81,91)(H,82,92)(H,83,102)(H,84,97)(H,85,99)(H,86,100)(H,87,98)(H,88,101)(H,93,94)(H,95,96)(H4,75,76,79)(H4,77,78,80)/t51-,52-,53+,54+,55-,56-,57-,58-,59+,60-/m0/s1

Standard InChI Key:  AWYJBWCSLRPEPV-AAPQITJBSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4861037

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1425.62

Molecular Weight (Monoisotopic): 1424.6666

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. Singh SS, Mattheolabakis G, Gu X, Withers S, Dahal A, Jois S..  (2021)  A grafted peptidomimetic for EGFR heterodimerization inhibition: Implications in NSCLC models.,  216  [PMID:33667849] [10.1016/j.ejmech.2021.113312]

Source

Source(1):

• Scientific Literature