(4S)-4-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-5-[[(1S)-4-amino-1-[(3S)-3-[[(1S)-1-benzyl-2-[[2-[[(1S,2S)-1-[[(1S)-1-carboxy-3-methylsulfanyl-propyl]carbamoyl]-2-methyl-butyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-oxo-butyl]amino]-5-oxo-pentanoic acid

ID: ALA5273060

Max Phase: Preclinical

Molecular Formula: C59H89N15O14S

Molecular Weight: 1264.52

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)O

Standard InChI:  InChI=1S/C59H89N15O14S/c1-4-34(2)49(55(84)70-42(58(87)88)25-29-89-3)72-47(76)32-66-50(79)43(30-35-14-6-5-7-15-35)71-54(83)45-31-36-16-8-9-17-37(36)33-74(45)57(86)41(21-23-46(62)75)69-52(81)40(22-24-48(77)78)67-51(80)39(19-10-11-26-60)68-53(82)44-20-13-28-73(44)56(85)38(61)18-12-27-65-59(63)64/h5-9,14-17,34,38-45,49H,4,10-13,18-33,60-61H2,1-3H3,(H2,62,75)(H,66,79)(H,67,80)(H,68,82)(H,69,81)(H,70,84)(H,71,83)(H,72,76)(H,77,78)(H,87,88)(H4,63,64,65)/t34-,38-,39-,40-,41-,42-,43-,44-,45-,49-/m0/s1

Standard InChI Key:  WJUHXMARLBETGC-UVTDLJFLSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5273060

   ---

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: 1264.52

Molecular Weight (Monoisotopic): 1263.6434

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. Van der Poorten O, Knuhtsen A, Sejer Pedersen D, Ballet S, Tourwé D..  (2016)  Side Chain Cyclized Aromatic Amino Acids: Great Tools as Local Constraints in Peptide and Peptidomimetic Design.,  59  (24): [PMID:27690430] [10.1021/acs.jmedchem.6b01029]

Source

Source(1):

• Scientific Literature