ID: ALA2373086

Max Phase: Preclinical

Molecular Formula: C52H67N7O10

Molecular Weight: 950.15

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC

Standard InChI:  InChI=1S/C52H67N7O10/c1-8-28(4)43(59-51(67)46(54-31(7)60)42-36-20-13-11-17-32(36)23-24-33-18-12-14-21-37(33)42)48(64)55-39(26-41(61)62)47(63)57-45(30(6)10-3)50(66)58-44(29(5)9-2)49(65)56-40(52(68)69)25-34-27-53-38-22-16-15-19-35(34)38/h11-22,27-30,39-40,42-46,53H,8-10,23-26H2,1-7H3,(H,54,60)(H,55,64)(H,56,65)(H,57,63)(H,58,66)(H,59,67)(H,61,62)(H,68,69)/t28-,29-,30-,39-,40-,43-,44-,45-,46+/m0/s1

Standard InChI Key:  YQQPBYLALPIFRD-BBRJOBOBSA-N

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

Properties

Molecular Weight: 950.15

Molecular Weight (Monoisotopic): 949.4949

AlogP: 4.27

#Rotatable Bonds: 23

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: 3.78

CX Basic pKa:

CX LogP: 5.39

CX LogD: -0.80

Aromatic Rings: 4

Heavy Atoms: 69

QED Weighted: 0.05

Np Likeness Score: 0.08

References

1. Neustadt B, Wu A, Smith E, Nechuta T, Fawzi A, Zhang H, Ganguly A.  (1995)  A case study of combinatorial libraries: Endothelin receptor antagonist hexapeptides,  5  (17): [10.1016/0960-894X(95)00349-X]

Source

Source(1):

• Scientific Literature