ID: ALA2373089

Max Phase: Preclinical

Molecular Formula: C47H59N7O8

Molecular Weight: 850.03

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)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/C47H59N7O8/c1-7-27(4)41(45(59)53-38(47(61)62)23-32-24-48-36-19-13-12-16-33(32)36)54-39(56)25-49-43(57)28(5)50-44(58)37(22-26(2)3)52-46(60)42(51-29(6)55)40-34-17-10-8-14-30(34)20-21-31-15-9-11-18-35(31)40/h8-19,24,26-28,37-38,40-42,48H,7,20-23,25H2,1-6H3,(H,49,57)(H,50,58)(H,51,55)(H,52,60)(H,53,59)(H,54,56)(H,61,62)/t27-,28-,37-,38-,41-,42+/m0/s1

Standard InChI Key:  IEWUBOBGZDOODG-YHQWWFSJSA-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: 850.03

Molecular Weight (Monoisotopic): 849.4425

AlogP: 3.40

#Rotatable Bonds: 19

Polar Surface Area: 227.69

Molecular Species: ACID

HBA: 7

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.10

CX Basic pKa:

CX LogP: 4.05

CX LogD: 0.95

Aromatic Rings: 4

Heavy Atoms: 62

QED Weighted: 0.07

Np Likeness Score: -0.14

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