ID: ALA410200

Max Phase: Preclinical

Molecular Formula: C48H65N15O9

Molecular Weight: 996.14

Molecule Type: Protein

Representations

Canonical SMILES:  CCCC[C@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC1=O

Standard InChI:  InChI=1S/C48H65N15O9/c1-3-4-14-34(57-27(2)64)42(67)63-39-23-40(65)53-19-17-33(41(49)66)58-45(70)37(21-29-24-55-32-15-9-8-13-31(29)32)61-43(68)35(16-10-18-54-48(50)51)59-44(69)36(20-28-11-6-5-7-12-28)60-46(71)38(62-47(39)72)22-30-25-52-26-56-30/h5-9,11-13,15,24-26,33-39,55H,3-4,10,14,16-23H2,1-2H3,(H2,49,66)(H,52,56)(H,53,65)(H,57,64)(H,58,70)(H,59,69)(H,60,71)(H,61,68)(H,62,72)(H,63,67)(H4,50,51,54)/t33-,34-,35+,36+,37-,38+,39+/m0/s1

Standard InChI Key:  UGMRQJYBSNBZTM-MOPUEQPRSA-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: 996.14

Molecular Weight (Monoisotopic): 995.5090

AlogP: -2.03

#Rotatable Bonds: 17

Polar Surface Area: 384.76

Molecular Species: BASE

HBA: 11

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 24

HBD (Lipinski): 16

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.46

CX Basic pKa: 15.72

CX LogP: -3.36

CX LogD: -5.47

Aromatic Rings: 4

Heavy Atoms: 72

QED Weighted: 0.03

Np Likeness Score: 0.48

References

1. Hruby VJ..  (2003)  Peptide science: exploring the use of chemical principles and interdisciplinary collaboration for understanding life processes.,  46  (20): [PMID:13678399] [10.1021/jm0303103]

Source

Source(1):

• Scientific Literature