ID: ALA4172341

Max Phase: Preclinical

Molecular Formula: C51H62N8O5

Molecular Weight: 867.11

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCn1cc(C[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(N)=O)c2ccccc21

Standard InChI:  InChI=1S/C51H62N8O5/c1-5-6-25-59-32-37(39-22-14-16-24-46(39)59)30-45(57-48(61)42(53-4)27-34-17-9-7-10-18-34)51(64)56-43(28-35-19-11-8-12-20-35)49(62)58-44(50(63)55-41(47(52)60)26-33(2)3)29-36-31-54-40-23-15-13-21-38(36)40/h7-24,31-33,41-45,53-54H,5-6,25-30H2,1-4H3,(H2,52,60)(H,55,63)(H,56,64)(H,57,61)(H,58,62)/t41-,42+,43-,44+,45+/m0/s1

Standard InChI Key:  PEERJMJWINFXKE-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: 867.11

Molecular Weight (Monoisotopic): 866.4843

AlogP: 5.25

#Rotatable Bonds: 23

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: 11.94

CX Basic pKa: 8.34

CX LogP: 6.53

CX LogD: 5.54

Aromatic Rings: 6

Heavy Atoms: 64

QED Weighted: 0.05

Np Likeness Score: -0.19

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