ID: ALA5220548

Max Phase: Preclinical

Molecular Formula: C100H136N24O25S4

Molecular Weight: 2202.60

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCNC(=N)N)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)N[C@H](CC(=O)O)C(=O)N2)C(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](C(c2ccccc2)c2ccccc2)NC1=O

Standard InChI:  InChI=1S/C100H136N24O25S4/c1-6-55(2)82-95(144)119-84(81(58-21-9-7-10-22-58)59-23-11-8-12-24-59)96(145)116-73(99(148)149)51-153-42-34-79(131)122-53-120-52-121(54-122)78(130)33-41-152-50-72(107-57(4)127)97(146)123-37-19-29-74(123)93(142)113-67(44-61-25-15-17-35-104-61)88(137)112-69(46-80(132)133)90(139)115-71(49-151-40-32-77(120)129)92(141)109-65(31-39-150-5)86(135)108-64(28-16-18-36-105-100(102)103)85(134)111-68(45-76(101)128)89(138)110-66(43-60-47-106-63-27-14-13-26-62(60)63)87(136)114-70(48-125)91(140)118-83(56(3)126)98(147)124-38-20-30-75(124)94(143)117-82/h7-15,17,21-27,35,47,55-56,64-75,81-84,106,125-126H,6,16,18-20,28-34,36-46,48-54H2,1-5H3,(H2,101,128)(H,107,127)(H,108,135)(H,109,141)(H,110,138)(H,111,134)(H,112,137)(H,113,142)(H,114,136)(H,115,139)(H,116,145)(H,117,143)(H,118,140)(H,119,144)(H,132,133)(H,148,149)(H4,102,103,105)/t55-,56+,64-,65-,66-,67-,68-,69+,70-,71-,72+,73-,74-,75-,82-,83-,84-/m0/s1

Standard InChI Key:  MUKADOUABNGFAZ-CHJZMUPVSA-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: 2202.60

Molecular Weight (Monoisotopic): 2200.8991

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