ID: ALA2370756

Max Phase: Preclinical

Molecular Formula: C47H63N15O9

Molecular Weight: 982.12

Molecule Type: Protein

Representations

Canonical SMILES:  CCCC[C@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NC[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/C47H63N15O9/c1-3-4-14-32(56-26(2)63)41(66)61-37-21-39(64)54-24-38(40(48)65)62-44(69)35(19-28-22-53-31-15-9-8-13-30(28)31)59-42(67)33(16-10-17-52-47(49)50)57-43(68)34(18-27-11-6-5-7-12-27)58-45(70)36(60-46(37)71)20-29-23-51-25-55-29/h5-9,11-13,15,22-23,25,32-38,53H,3-4,10,14,16-21,24H2,1-2H3,(H2,48,65)(H,51,55)(H,54,64)(H,56,63)(H,57,68)(H,58,70)(H,59,67)(H,60,71)(H,61,66)(H,62,69)(H4,49,50,52)/t32-,33+,34+,35-,36+,37+,38-/m0/s1

Standard InChI Key:  RQLPIXVTZUBVHC-PMDBNVRWSA-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: 982.12

Molecular Weight (Monoisotopic): 981.4933

AlogP: -2.42

#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: 11.42

CX Basic pKa: 10.78

CX LogP: -3.43

CX LogD: -5.53

Aromatic Rings: 4

Heavy Atoms: 71

QED Weighted: 0.03

Np Likeness Score: 0.46

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