(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-[[(1S)-1-benzyl-2-[[(1S)-2-[[2-[[(1S,2S)-1-[[(1S)-1-carboxy-3-methylsulfanyl-propyl]carbamoyl]-2-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-(9H-fluoren-9-yl)-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]amino]-5-oxo-pentanoic acid

ID: ALA5282996

Max Phase: Preclinical

Molecular Formula: C64H91N15O14S

Molecular Weight: 1326.59

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=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)C1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCSC)C(=O)O

Standard InChI:  InChI=1S/C64H91N15O14S/c1-4-36(2)53(61(90)75-46(63(92)93)29-33-94-3)77-50(81)35-71-60(89)54(52-40-20-10-8-18-38(40)39-19-9-11-21-41(39)52)78-58(87)47(34-37-16-6-5-7-17-37)76-57(86)44(25-27-49(67)80)72-56(85)45(26-28-51(82)83)73-55(84)43(23-12-13-30-65)74-59(88)48-24-15-32-79(48)62(91)42(66)22-14-31-70-64(68)69/h5-11,16-21,36,42-48,52-54H,4,12-15,22-35,65-66H2,1-3H3,(H2,67,80)(H,71,89)(H,72,85)(H,73,84)(H,74,88)(H,75,90)(H,76,86)(H,77,81)(H,78,87)(H,82,83)(H,92,93)(H4,68,69,70)/t36-,42-,43-,44-,45-,46-,47-,48-,53-,54-/m0/s1

Standard InChI Key:  KWNDZEBBZWNYCL-CPMBYVPVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5282996

   ---

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: 1326.59

Molecular Weight (Monoisotopic): 1325.6591

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