ID: ALA2374263

Max Phase: Preclinical

Molecular Formula: C74H105N19O13

Molecular Weight: 1468.77

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)N1C[C@]2(CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCCNC(=N)N)CC1=O

Standard InChI:  InChI=1S/C74H105N19O13/c1-44(2)37-59(69(103)87-54(63(79)97)40-47-42-83-50-23-10-9-21-48(47)50)92-43-74(41-62(92)96)31-16-36-93(74)72(106)56(39-46-19-7-4-8-20-46)89-66(100)55(38-45-17-5-3-6-18-45)88-65(99)51(27-29-60(77)94)84-64(98)52(28-30-61(78)95)85-67(101)58-26-15-35-91(58)71(105)53(24-11-12-32-75)86-68(102)57-25-14-34-90(57)70(104)49(76)22-13-33-82-73(80)81/h3-10,17-21,23,42,44,49,51-59,83H,11-16,22,24-41,43,75-76H2,1-2H3,(H2,77,94)(H2,78,95)(H2,79,97)(H,84,98)(H,85,101)(H,86,102)(H,87,103)(H,88,99)(H,89,100)(H4,80,81,82)/t49-,51-,52-,53-,54-,55-,56-,57-,58-,59-,74-/m0/s1

Standard InChI Key:  XFRBHOHQFGPMEM-ZUJDVMCGSA-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: 1468.77

Molecular Weight (Monoisotopic): 1467.8139

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. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays