(4S)-4-[[(2S)-2-acetamido-3-carboxy-propanoyl]amino]-5-[[(1S)-1-[[(1S)-1-(carboxymethyl)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]amino]-2-oxo-propyl]carbamoyl]-2-methyl-propyl]amino]-5-oxo-pentanoic acid

ID: ALA4751195

PubChem CID: 162651041

Max Phase: Preclinical

Molecular Formula: C36H45N7O12

Molecular Weight: 767.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CNc1ccc2oc(-c3ccc(N(C)C)cc3)nc2c1)C(C)C

Standard InChI:  InChI=1S/C36H45N7O12/c1-18(2)32(42-33(52)23(11-13-29(46)47)39-34(53)26(16-31(50)51)38-19(3)44)35(54)40-24(15-30(48)49)27(45)17-37-21-8-12-28-25(14-21)41-36(55-28)20-6-9-22(10-7-20)43(4)5/h6-10,12,14,18,23-24,26,32,37H,11,13,15-17H2,1-5H3,(H,38,44)(H,39,53)(H,40,54)(H,42,52)(H,46,47)(H,48,49)(H,50,51)/t23-,24-,26-,32-/m0/s1

Standard InChI Key:  GXYKYWQZALWLJR-RZOIZYEBSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4751195

   ---

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: 767.79

Molecular Weight (Monoisotopic): 767.3126

AlogP: 0.97

#Rotatable Bonds: 21

Polar Surface Area: 286.67

Molecular Species: ACID

HBA: 12

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.49

CX Basic pKa: 4.31

CX LogP: -0.89

CX LogD: -9.59

Aromatic Rings: 3

Heavy Atoms: 55

QED Weighted: 0.07

Np Likeness Score: -0.44

References

1. Bancet A,Raingeval C,Lomberget T,Le Borgne M,Guichou JF,Krimm I.  (2020)  Fragment Linking Strategies for Structure-Based Drug Design.,  63  (20.0): [PMID:32539387] [10.1021/acs.jmedchem.0c00242]

Source

Source(1):

• Scientific Literature