ID: ALA2370760

Max Phase: Preclinical

Molecular Formula: C63H90N18O12

Molecular Weight: 1291.53

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)N(CC(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)C(C)C)C(=O)[C@H](CCCCN)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/C63H90N18O12/c1-5-6-19-43(72-37(4)82)55(86)74-45-24-25-51(83)81(34-52(84)80-28-15-23-50(80)61(92)79-53(36(2)3)54(65)85)62(93)46(21-12-13-26-64)75-59(90)48(30-39-32-70-42-20-11-10-18-41(39)42)77-56(87)44(22-14-27-69-63(66)67)73-58(89)47(29-38-16-8-7-9-17-38)76-60(91)49(78-57(45)88)31-40-33-68-35-71-40/h7-11,16-18,20,32-33,35-36,43-50,53,70H,5-6,12-15,19,21-31,34,64H2,1-4H3,(H2,65,85)(H,68,71)(H,72,82)(H,73,89)(H,74,86)(H,75,90)(H,76,91)(H,77,87)(H,78,88)(H,79,92)(H4,66,67,69)/t43-,44-,45-,46-,47+,48-,49-,50-,53-/m0/s1

Standard InChI Key:  KTKDFCKKSXAPRY-KZTMAIBYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1291.53

Molecular Weight (Monoisotopic): 1290.6986

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

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