ID: ALA5220697

Max Phase: Preclinical

Molecular Formula: C102H133N23O22S4

Molecular Weight: 2161.59

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(C)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccn3)C(=O)NCC(=O)N2)C(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2cccc3ccccc23)NC1=O

Standard InChI:  InChI=1S/C102H133N23O22S4/c1-5-58(2)88-99(143)116-72(43-61-21-16-20-60-19-6-7-23-65(60)61)93(137)119-80(102(146)147)54-151-42-34-87(132)123-56-121-55-122(57-123)86(131)33-41-150-53-79(109-59(3)127)101(145)125-38-17-29-81(125)97(141)115-74(46-64-22-13-15-36-105-64)89(133)108-50-84(129)110-78(52-149-40-32-85(121)130)96(140)112-71(31-39-148-4)91(135)111-70(28-12-14-35-103)90(134)114-75(47-83(104)128)94(138)113-73(44-62-48-106-68-26-10-8-24-66(62)68)92(136)118-77(51-126)95(139)117-76(45-63-49-107-69-27-11-9-25-67(63)69)100(144)124-37-18-30-82(124)98(142)120-88/h6-11,13,15-16,19-27,36,48-49,58,70-82,88,106-107,126H,5,12,14,17-18,28-35,37-47,50-57,103H2,1-4H3,(H2,104,128)(H,108,133)(H,109,127)(H,110,129)(H,111,135)(H,112,140)(H,113,138)(H,114,134)(H,115,141)(H,116,143)(H,117,139)(H,118,136)(H,119,137)(H,120,142)(H,146,147)/t58-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79+,80-,81-,82-,88-/m0/s1

Standard InChI Key:  JEKIHXWVVBVALK-INDKGIEWSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 2161.59

Molecular Weight (Monoisotopic): 2159.8878

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Mudd GE, Scott H, Chen L, van Rietschoten K, Ivanova-Berndt G, Dzionek K, Brown A, Watcham S, White L, Park PU, Jeffrey P, Rigby M, Beswick P..  (2022)  Discovery of BT8009: A Nectin-4 Targeting Bicycle Toxin Conjugate for the Treatment of Cancer.,  65  (21.0): [PMID:36204777] [10.1021/acs.jmedchem.2c00065]

Source

Source(1):

• Scientific Literature