(S)-3-[(S)-2-((R)-2-Acetylamino-3-phenyl-propionylamino)-4-phenyl-butyrylamino]-N-((1S,2R)-1-{(1S,2R)-1-[(S)-1-carboxy-2-(1H-indol-3-yl)-ethylcarbamoyl]-2-methyl-butylcarbamoyl}-2-methyl-butyl)-succinamic acid

ID: ALA433893

PubChem CID: 44366009

Max Phase: Preclinical

Molecular Formula: C48H61N7O10

Molecular Weight: 896.06

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC[C@@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H](C)CC

Standard InChI:  InChI=1S/C48H61N7O10/c1-6-28(3)41(46(62)53-39(48(64)65)25-33-27-49-35-21-15-14-20-34(33)35)55-47(63)42(29(4)7-2)54-45(61)38(26-40(57)58)52-43(59)36(23-22-31-16-10-8-11-17-31)51-44(60)37(50-30(5)56)24-32-18-12-9-13-19-32/h8-21,27-29,36-39,41-42,49H,6-7,22-26H2,1-5H3,(H,50,56)(H,51,60)(H,52,59)(H,53,62)(H,54,61)(H,55,63)(H,57,58)(H,64,65)/t28-,29-,36+,37-,38+,39+,41+,42+/m1/s1

Standard InChI Key:  ITBLEVAKYQPLEL-ZFXQIIMLSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA433893

   (S)-3-[(S)-2-((R)-2-Acetylamino-3-phenyl-propionylamino)-4-phenyl-butyrylamino]-N-((1S,2R)-1-{(1S,2R)-1-[(S)-1-carboxy-2-(1H-indol-3-yl)-ethylcarbamoyl]-2-methyl-butylcarbamoyl}-2-methyl-butyl)-succinamic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 896.06

Molecular Weight (Monoisotopic): 895.4480

AlogP: 3.17

#Rotatable Bonds: 25

Polar Surface Area: 264.99

Molecular Species: ACID

HBA: 8

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.73

CX Basic pKa: ┄

CX LogP: 4.09

CX LogD: -2.18

Aromatic Rings: 4

Heavy Atoms: 65

QED Weighted: 0.05

Np Likeness Score: 0.11

References

1. Spellmeyer DC, Brown S, Stauber GB, Geysen H, Valerio R.  (1993)  Endothelin receptor ligands. replacement net approach to SAR determination of potent hexapeptides,  3  (4): [10.1016/S0960-894X(01)81219-1]

Source

Source(1):

• Scientific Literature