ID: ALA4164039

Max Phase: Preclinical

Molecular Formula: C52H62N8O5

Molecular Weight: 879.12

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CC(C)(C)n1cc(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/C52H62N8O5/c1-7-52(4,5)60-32-37(39-23-15-17-25-46(39)60)30-45(50(64)56-41(47(53)61)26-33(2)3)59-49(63)43(28-35-20-12-9-13-21-35)57-51(65)44(29-36-31-55-40-24-16-14-22-38(36)40)58-48(62)42(54-6)27-34-18-10-8-11-19-34/h7-25,31-33,41-45,54-55H,1,26-30H2,2-6H3,(H2,53,61)(H,56,64)(H,57,65)(H,58,62)(H,59,63)/t41-,42+,43-,44+,45+/m0/s1

Standard InChI Key:  SKKNGFBJNPJAFT-JXXGGQSTSA-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: 879.12

Molecular Weight (Monoisotopic): 878.4843

AlogP: 5.37

#Rotatable Bonds: 22

Polar Surface Area: 192.24

Molecular Species: NEUTRAL

HBA: 7

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 11.95

CX Basic pKa: 8.34

CX LogP: 6.63

CX LogD: 5.64

Aromatic Rings: 6

Heavy Atoms: 65

QED Weighted: 0.04

Np Likeness Score: 0.09

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