ID: ALA2373088

Max Phase: Preclinical

Molecular Formula: C51H63N7O10

Molecular Weight: 934.10

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O

Standard InChI:  InChI=1S/C51H63N7O10/c1-6-29(4)44(48(64)56-40(51(67)68)25-33-27-52-37-19-12-11-16-34(33)37)57-47(63)41-20-13-23-58(41)50(66)39(26-42(60)61)55-46(62)38(24-28(2)3)54-49(65)45(53-30(5)59)43-35-17-9-7-14-31(35)21-22-32-15-8-10-18-36(32)43/h7-12,14-19,27-29,38-41,43-45,52H,6,13,20-26H2,1-5H3,(H,53,59)(H,54,65)(H,55,62)(H,56,64)(H,57,63)(H,60,61)(H,67,68)/t29-,38-,39-,40-,41-,44-,45+/m0/s1

Standard InChI Key:  SZYYRCWKQIZBMP-HFOBHTDUSA-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: 934.10

Molecular Weight (Monoisotopic): 933.4636

AlogP: 3.73

#Rotatable Bonds: 20

Polar Surface Area: 256.20

Molecular Species: ACID

HBA: 8

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.74

CX Basic pKa:

CX LogP: 4.25

CX LogD: -2.01

Aromatic Rings: 4

Heavy Atoms: 68

QED Weighted: 0.06

Np Likeness Score: -0.07

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