ID: ALA4165141

Max Phase: Preclinical

Molecular Formula: C50H60N8O5

Molecular Weight: 853.08

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCn1cc(C[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC)C(=O)N[C@@H](CC(C)C)C(N)=O)c2ccccc21

Standard InChI:  InChI=1S/C50H60N8O5/c1-5-24-58-31-36(38-21-13-15-23-45(38)58)29-44(49(62)54-40(46(51)59)25-32(2)3)57-48(61)42(27-34-18-10-7-11-19-34)55-50(63)43(28-35-30-53-39-22-14-12-20-37(35)39)56-47(60)41(52-4)26-33-16-8-6-9-17-33/h6-23,30-32,40-44,52-53H,5,24-29H2,1-4H3,(H2,51,59)(H,54,62)(H,55,63)(H,56,60)(H,57,61)/t40-,41+,42-,43+,44+/m0/s1

Standard InChI Key:  CWSOMQHLNAVNQT-HSDWMVMWSA-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: 853.08

Molecular Weight (Monoisotopic): 852.4687

AlogP: 4.86

#Rotatable Bonds: 22

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: 11.95

CX Basic pKa: 8.34

CX LogP: 6.08

CX LogD: 5.09

Aromatic Rings: 6

Heavy Atoms: 63

QED Weighted: 0.05

Np Likeness Score: -0.18

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