ID: ALA4170330

Max Phase: Preclinical

Molecular Formula: C37H63N9O6

Molecular Weight: 729.97

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCc1ccccn1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)[C@H](C)N=[N+]=[N-]

Standard InChI:  InChI=1S/C37H63N9O6/c1-12-24(4)33(45(9)37(50)31(26(6)42-43-38)41-36(49)32(23(2)3)44(7)8)29(51-10)22-30(47)46-21-15-17-28(46)34(52-11)25(5)35(48)40-20-18-27-16-13-14-19-39-27/h13-14,16,19,23-26,28-29,31-34H,12,15,17-18,20-22H2,1-11H3,(H,40,48)(H,41,49)/t24-,25+,26-,28-,29+,31-,32-,33-,34+/m0/s1

Standard InChI Key:  ATLFHVNRTAAZHB-HOFVWADOSA-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: 729.97

Molecular Weight (Monoisotopic): 729.4901

AlogP: 3.43

#Rotatable Bonds: 21

Polar Surface Area: 182.17

Molecular Species: ACID

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 15

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -10.71

CX Basic pKa: 8.03

CX LogP: 2.51

CX LogD: 1.68

Aromatic Rings: 1

Heavy Atoms: 52

QED Weighted: 0.11

Np Likeness Score: 0.34

References

1. Dugal-Tessier J, Barnscher SD, Kanai A, Mendelsohn BA..  (2017)  Synthesis and Evaluation of Dolastatin 10 Analogues Containing Heteroatoms on the Amino Acid Side Chains.,  80  (9): [PMID:28885014] [10.1021/acs.jnatprod.7b00359]

Source

Source(1):

• Scientific Literature