ID: ALA5288951

Max Phase: Preclinical

Molecular Formula: C60H76N14O13

Molecular Weight: 1201.35

Representations

Canonical SMILES:  CCCCC[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCCNC(=O)[C@H](NC(=O)c2ccc(NN)nc2)CCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C60H76N14O13/c1-3-4-6-17-42(57(84)73-48(31-51(77)78)60(87)70-45(52(61)79)28-35-13-7-5-8-14-35)69-59(86)47(30-38-33-64-41-16-10-9-15-40(38)41)72-56(83)43-18-11-12-27-63-55(82)44(67-54(81)37-21-25-49(74-62)65-32-37)24-26-50(76)66-34(2)53(80)71-46(58(85)68-43)29-36-19-22-39(75)23-20-36/h5,7-10,13-16,19-23,25,32-34,42-48,64,75H,3-4,6,11-12,17-18,24,26-31,62H2,1-2H3,(H2,61,79)(H,63,82)(H,65,74)(H,66,76)(H,67,81)(H,68,85)(H,69,86)(H,70,87)(H,71,80)(H,72,83)(H,73,84)(H,77,78)/t34-,42+,43+,44+,45-,46-,47-,48-/m0/s1

Standard InChI Key:  CAWKIUQLKQSRMD-GYFGTUTMSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1201.35

Molecular Weight (Monoisotopic): 1200.5716

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. Askari Rizvi SF, Zhang H..  (2021)  Emerging trends of receptor-mediated tumor targeting peptides: A review with perspective from molecular imaging modalities.,  221  [PMID:34022717] [10.1016/j.ejmech.2021.113538]

Source

Source(1):

• Scientific Literature