(2S,5S,8R,11S,14S,17S)-2-((1H-imidazol-4-yl)methyl)-17-amino-5-((S)-sec-butyl)-1-((S)-2-(((S)-1-carboxy-2-phenylethyl)carbamoyl)pyrrolidin-1-yl)-14-(3-guanidinopropyl)-8-(4-hydroxybenzyl)-11-isobutyl-1,4,7,10,13,16-hexaoxo-3,6,9,12,15-pentaazanonadecan-19-oic acid

ID: ALA5274111

Max Phase: Preclinical

Molecular Formula: C51H73N13O12

Molecular Weight: 1060.22

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C51H73N13O12/c1-5-29(4)42(48(73)61-38(24-32-26-55-27-57-32)49(74)64-20-10-14-40(64)47(72)62-39(50(75)76)23-30-11-7-6-8-12-30)63-46(71)37(22-31-15-17-33(65)18-16-31)60-45(70)36(21-28(2)3)59-44(69)35(13-9-19-56-51(53)54)58-43(68)34(52)25-41(66)67/h6-8,11-12,15-18,26-29,34-40,42,65H,5,9-10,13-14,19-25,52H2,1-4H3,(H,55,57)(H,58,68)(H,59,69)(H,60,70)(H,61,73)(H,62,72)(H,63,71)(H,66,67)(H,75,76)(H4,53,54,56)/t29-,34-,35-,36-,37+,38-,39-,40-,42-/m0/s1

Standard InChI Key:  UBIHNVAOHOPOGT-ALQZPTQWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5274111

   ---

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: 1060.22

Molecular Weight (Monoisotopic): 1059.5502

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. Kashif Khan R, Meanwell NA, Hager HH..  (2022)  Pseudoprolines as stereoelectronically tunable proline isosteres.,  75  [PMID:36096342] [10.1016/j.bmcl.2022.128983]

Source

Source(1):

• Scientific Literature