ID: ALA4168560

Max Phase: Preclinical

Molecular Formula: C48H56N8O5

Molecular Weight: 825.03

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)N[C@@H](CC(C)C)C(N)=O

Standard InChI:  InChI=1S/C48H56N8O5/c1-30(2)23-38(44(49)57)52-47(60)42(27-34-29-56(4)43-22-14-12-20-36(34)43)55-46(59)40(25-32-17-9-6-10-18-32)53-48(61)41(26-33-28-51-37-21-13-11-19-35(33)37)54-45(58)39(50-3)24-31-15-7-5-8-16-31/h5-22,28-30,38-42,50-51H,23-27H2,1-4H3,(H2,49,57)(H,52,60)(H,53,61)(H,54,58)(H,55,59)/t38-,39+,40-,41+,42+/m0/s1

Standard InChI Key:  UGKJHIFSCKUAKA-CTLZPSQBSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 825.03

Molecular Weight (Monoisotopic): 824.4374

AlogP: 3.99

#Rotatable Bonds: 20

Polar Surface Area: 192.24

Molecular Species: NEUTRAL

HBA: 7

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.94

CX Basic pKa: 8.34

CX LogP: 5.20

CX LogD: 4.21

Aromatic Rings: 6

Heavy Atoms: 61

QED Weighted: 0.06

Np Likeness Score: -0.05

References

1. Haitham Abusara O, Freeman S, Aojula HS..  (2017)  Pentapeptides for the treatment of small cell lung cancer: Optimisation by Nind-alkyl modification of the tryptophan side chain.,  137  [PMID:28595067] [10.1016/j.ejmech.2017.05.053]

Source

Source(1):

• Scientific Literature