ID: ALA2373087

Max Phase: Preclinical

Molecular Formula: C50H61N9O8

Molecular Weight: 916.09

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)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/C50H61N9O8/c1-6-29(4)44(48(64)58-41(50(66)67)22-33-24-52-38-18-12-11-15-35(33)38)59-42(61)26-53-46(62)40(23-34-25-51-27-54-34)56-47(63)39(21-28(2)3)57-49(65)45(55-30(5)60)43-36-16-9-7-13-31(36)19-20-32-14-8-10-17-37(32)43/h7-18,24-25,27-29,39-41,43-45,52H,6,19-23,26H2,1-5H3,(H,51,54)(H,53,62)(H,55,60)(H,56,63)(H,57,65)(H,58,64)(H,59,61)(H,66,67)/t29-,39-,40-,41-,44-,45+/m0/s1

Standard InChI Key:  KKXOTMSGRHEYHS-PAUZEOSASA-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: 916.09

Molecular Weight (Monoisotopic): 915.4643

AlogP: 3.34

#Rotatable Bonds: 21

Polar Surface Area: 256.37

Molecular Species: ACID

HBA: 8

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.10

CX Basic pKa: 6.53

CX LogP: 2.38

CX LogD: 1.46

Aromatic Rings: 5

Heavy Atoms: 67

QED Weighted: 0.05

Np Likeness Score: -0.11

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