ID: ALA2373085

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

Standard InChI:  InChI=1S/C51H63N7O10/c1-6-28(3)43(48(64)55-39(51(67)68)25-33-27-52-37-20-13-12-17-34(33)37)57-49(65)44(29(4)7-2)56-46(62)38(26-41(60)61)54-47(63)40-21-14-24-58(40)50(66)45(53-30(5)59)42-35-18-10-8-15-31(35)22-23-32-16-9-11-19-36(32)42/h8-13,15-20,27-29,38-40,42-45,52H,6-7,14,21-26H2,1-5H3,(H,53,59)(H,54,63)(H,55,64)(H,56,62)(H,57,65)(H,60,61)(H,67,68)/t28-,29-,38-,39-,40-,43-,44-,45+/m0/s1

Standard InChI Key:  GJDLXEPPTKJHNQ-DXCYWJGUSA-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: 4.33

CX LogD: -1.93

Aromatic Rings: 4

Heavy Atoms: 68

QED Weighted: 0.06

Np Likeness Score: -0.06

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