ID: ALA4563412

Max Phase: Preclinical

Molecular Formula: C35H48ClN3O10S

Molecular Weight: 738.30

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCS)[C@@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2

Standard InChI:  InChI=1S/C35H48ClN3O10S/c1-19-10-9-11-26(46-8)35(44)18-25(47-33(43)37-35)20(2)31-34(4,49-31)27(48-32(42)21(3)38(5)28(40)12-13-50)17-29(41)39(6)23-15-22(14-19)16-24(45-7)30(23)36/h9-11,15-16,20-21,25-27,31,44,50H,12-14,17-18H2,1-8H3,(H,37,43)/b11-9+,19-10+/t20-,21+,25+,26-,27+,31+,34-,35+/m1/s1

Standard InChI Key:  ANZJBCHSOXCCRQ-ZECVRFPTSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 738.30

Molecular Weight (Monoisotopic): 737.2749

AlogP: 3.83

#Rotatable Bonds: 7

Polar Surface Area: 156.47

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.10

CX Basic pKa:

CX LogP: 3.70

CX LogD: 3.70

Aromatic Rings: 1

Heavy Atoms: 50

QED Weighted: 0.21

Np Likeness Score: 2.19

References

1. White BH, Whalen K, Kriksciukaite K, Alargova R, Au Yeung T, Bazinet P, Brockman A, DuPont M, Oller H, Lemelin CA, Lim Soo P, Moreau B, Perino S, Quinn JM, Sharma G, Shinde R, Sweryda-Krawiec B, Wooster R, Bilodeau MT..  (2019)  Discovery of an SSTR2-Targeting Maytansinoid Conjugate (PEN-221) with Potent Activity in Vitro and in Vivo.,  62  (5): [PMID:30735385] [10.1021/acs.jmedchem.8b02036]

Source

Source(1):

• Scientific Literature